5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

C21H26N6O2S — CID 110200533

IUPAC5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCc1ncsc1CN1CCCC(c2nc(-c3cccnc3)no2)CCNC(=O)CC1
InChIInChI=1S/C21H26N6O2S/c1-15-18(30-14-24-15)13-27-10-3-5-16(6-9-23-19(28)7-11-27)21-25-20(26-29-21)17-4-2-8-22-12-17/h2,4,8,12,14,16H,3,5-7,9-11,13H2,1H3,(H,23,28)
InChIKeyXLHNRNDCPJRDPC-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.17
Rot. Bonds4

About 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (PubChem CID 110200533) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
PubChem CID110200533
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCc1ncsc1CN1CCCC(c2nc(-c3cccnc3)no2)CCNC(=O)CC1
InChIInChI=1S/C21H26N6O2S/c1-15-18(30-14-24-15)13-27-10-3-5-16(6-9-23-19(28)7-11-27)21-25-20(26-29-21)17-4-2-8-22-12-17/h2,4,8,12,14,16H,3,5-7,9-11,13H2,1H3,(H,23,28)
InChIKeyXLHNRNDCPJRDPC-UHFFFAOYSA-N
XLogP3.17
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (CID 110200533) is 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is Cc1ncsc1CN1CCCC(c2nc(-c3cccnc3)no2)CCNC(=O)CC1.
What is the InChIKey of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The InChIKey is XLHNRNDCPJRDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-15-18(30-14-24-15)13-27-10-3-5-16(6-9-23-19(28)7-11-27)21-25-20(26-29-21)17-4-2-8-22-12-17/h2,4,8,12,14,16H,3,5-7,9-11,13H2,1H3,(H,23,28).
What are the key properties of 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one has a molecular weight of 426.55 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).