But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
C105H107N23O12S7 — CID 158876866
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbut-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
SMILESC#CC(C)(C)OC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CC(C)(C)OC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CC(C)NC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CC(C)OC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CCNC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CCOC(=O)N(C)c1sc(-c2cccnc2)nc1C.CC#CCOC(=O)N(C)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/2C16H17N3O2S.C15H16N4OS.2C15H15N3O2S.C14H14N4OS.C14H13N3O2S/c2*1-6-16(3,4)21-15(20)19(5)14-11(2)18-13(22-14)12-8-7-9-17-10-12;1-5-10(2)17-15(20)19(4)14-11(3)18-13(21-14)12-7-6-8-16-9-12;1-5-10(2)20-15(19)18(4)14-11(3)17-13(21-14)12-7-6-8-16-9-12;1-4-5-9-20-15(19)18(3)14-11(2)17-13(21-14)12-7-6-8-16-10-12;1-4-7-16-14(19)18(3)13-10(2)17-12(20-13)11-6-5-8-15-9-11;1-4-8-19-14(18)17(3)13-10(2)16-12(20-13)11-6-5-7-15-9-11/h2*1,7-10H,2-5H3;1,6-10H,2-4H3,(H,17,20);1,6-10H,2-4H3;6-8,10H,9H2,1-3H3;1,5-6,8-9H,7H2,2-3H3,(H,16,19);1,5-7,9H,8H2,2-3H3
InChIKeyJCNVPSNMHXKETB-UHFFFAOYSA-N
MW2107.63 g/mol
LogP20.91
Rot. Bonds21
About But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate (PubChem CID 158876866) has the molecular formula C105H107N23O12S7 and a molecular weight of 2107.63 g/mol. Its IUPAC name is but-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate.
Molecular Properties
| Compound Name | But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate |
|---|---|
| PubChem CID | 158876866 |
| Molecular Formula | C105H107N23O12S7 |
| Molecular Weight | 2107.63 g/mol |
| Exact Mass | 2105.65 |
| IUPAC Name | but-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate |
| SMILES | C#CC(C)(C)OC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CC(C)(C)OC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CC(C)NC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CC(C)OC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CCNC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CCOC(=O)N(C)c1sc(-c2cccnc2)nc1C.CC#CCOC(=O)N(C)c1sc(-c2cccnc2)nc1C |
| InChI | InChI=1S/2C16H17N3O2S.C15H16N4OS.2C15H15N3O2S.C14H14N4OS.C14H13N3O2S/c2*1-6-16(3,4)21-15(20)19(5)14-11(2)18-13(22-14)12-8-7-9-17-10-12;1-5-10(2)17-15(20)19(4)14-11(3)18-13(21-14)12-7-6-8-16-9-12;1-5-10(2)20-15(19)18(4)14-11(3)17-13(21-14)12-7-6-8-16-9-12;1-4-5-9-20-15(19)18(3)14-11(2)17-13(21-14)12-7-6-8-16-10-12;1-4-7-16-14(19)18(3)13-10(2)17-12(20-13)11-6-5-8-15-9-11;1-4-8-19-14(18)17(3)13-10(2)16-12(20-13)11-6-5-7-15-9-11/h2*1,7-10H,2-5H3;1,6-10H,2-4H3,(H,17,20);1,6-10H,2-4H3;6-8,10H,9H2,1-3H3;1,5-6,8-9H,7H2,2-3H3,(H,16,19);1,5-7,9H,8H2,2-3H3 |
| InChIKey | JCNVPSNMHXKETB-UHFFFAOYSA-N |
| XLogP | 20.91 |
| TPSA | 392.84 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 147 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2107.63 |
| LogP ≤ 5 | 20.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The IUPAC name of But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate (CID 158876866) is but-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate.
What is the SMILES notation for But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The canonical SMILES for But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate is C#CC(C)(C)OC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CC(C)(C)OC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CC(C)NC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CC(C)OC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CCNC(=O)N(C)c1sc(-c2cccnc2)nc1C.C#CCOC(=O)N(C)c1sc(-c2cccnc2)nc1C.CC#CCOC(=O)N(C)c1sc(-c2cccnc2)nc1C.
What is the InChIKey of But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The InChIKey is JCNVPSNMHXKETB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17N3O2S.C15H16N4OS.2C15H15N3O2S.C14H14N4OS.C14H13N3O2S/c2*1-6-16(3,4)21-15(20)19(5)14-11(2)18-13(22-14)12-8-7-9-17-10-12;1-5-10(2)17-15(20)19(4)14-11(3)18-13(21-14)12-7-6-8-16-9-12;1-5-10(2)20-15(19)18(4)14-11(3)17-13(21-14)12-7-6-8-16-9-12;1-4-5-9-20-15(19)18(3)14-11(2)17-13(21-14)12-7-6-8-16-10-12;1-4-7-16-14(19)18(3)13-10(2)17-12(20-13)11-6-5-8-15-9-11;1-4-8-19-14(18)17(3)13-10(2)16-12(20-13)11-6-5-7-15-9-11/h2*1,7-10H,2-5H3;1,6-10H,2-4H3,(H,17,20);1,6-10H,2-4H3;6-8,10H,9H2,1-3H3;1,5-6,8-9H,7H2,2-3H3,(H,16,19);1,5-7,9H,8H2,2-3H3.
What are the key properties of But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate has a molecular weight of 2107.63 g/mol, XLogP of 20.91, 21 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for But-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;but-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;3-but-3-yn-2-yl-1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)urea;bis(2-methylbut-3-yn-2-yl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate);1-methyl-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-prop-2-ynylurea;prop-2-ynyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 158876866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158876866 — identifiers, structure, computed properties (public domain)
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