tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate

C17H23N5O3S — CID 100629934

IUPACtert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate
SMILESCN(C)C(=O)c1ccnc(NCc2cnc(NC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C17H23N5O3S/c1-17(2,3)25-16(24)21-15-20-10-12(26-15)9-19-13-8-11(6-7-18-13)14(23)22(4)5/h6-8,10H,9H2,1-5H3,(H,18,19)(H,20,21,24)
InChIKeyBUWQXIFOLCXRQI-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 100629934) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID100629934
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Nametert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate
SMILESCN(C)C(=O)c1ccnc(NCc2cnc(NC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C17H23N5O3S/c1-17(2,3)25-16(24)21-15-20-10-12(26-15)9-19-13-8-11(6-7-18-13)14(23)22(4)5/h6-8,10H,9H2,1-5H3,(H,18,19)(H,20,21,24)
InChIKeyBUWQXIFOLCXRQI-UHFFFAOYSA-N
XLogP3.20
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate (CID 100629934) is tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate is CN(C)C(=O)c1ccnc(NCc2cnc(NC(=O)OC(C)(C)C)s2)c1.
What is the InChIKey of tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is BUWQXIFOLCXRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-17(2,3)25-16(24)21-15-20-10-12(26-15)9-19-13-8-11(6-7-18-13)14(23)22(4)5/h6-8,10H,9H2,1-5H3,(H,18,19)(H,20,21,24).
What are the key properties of tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 377.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[4-(dimethylcarbamoyl)-2-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 100629934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).