2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

C21H20N6O2S — CID 142011410

IUPAC2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESC/N=C(/Nc1ccc2oc(C)cc2c1)Nc1ncc(C(=O)NCc2ccncc2)s1
InChIInChI=1S/C21H20N6O2S/c1-13-9-15-10-16(3-4-17(15)29-13)26-20(22-2)27-21-25-12-18(30-21)19(28)24-11-14-5-7-23-8-6-14/h3-10,12H,11H2,1-2H3,(H,24,28)(H2,22,25,26,27)
InChIKeyRWXJPZOYTDRZTF-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.03
Rot. Bonds5

About 2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 142011410) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID142011410
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESC/N=C(/Nc1ccc2oc(C)cc2c1)Nc1ncc(C(=O)NCc2ccncc2)s1
InChIInChI=1S/C21H20N6O2S/c1-13-9-15-10-16(3-4-17(15)29-13)26-20(22-2)27-21-25-12-18(30-21)19(28)24-11-14-5-7-23-8-6-14/h3-10,12H,11H2,1-2H3,(H,24,28)(H2,22,25,26,27)
InChIKeyRWXJPZOYTDRZTF-UHFFFAOYSA-N
XLogP4.03
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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2-(2-methyl-1,3-benzoxazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide
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1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea
CID 155551067
N-benzyl-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
CID 117084347
1-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2-methyl-1-benzofuran-5-yl)urea
CID 72864349
5-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 109191596
5-N-(4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106154
4,5-dibromo-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 47099600
N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide
CID 11439408
4-methyl-2-(methylamino)-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110386337
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Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide (CID 142011410) is 2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide is C/N=C(/Nc1ccc2oc(C)cc2c1)Nc1ncc(C(=O)NCc2ccncc2)s1.
What is the InChIKey of 2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is RWXJPZOYTDRZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-13-9-15-10-16(3-4-17(15)29-13)26-20(22-2)27-21-25-12-18(30-21)19(28)24-11-14-5-7-23-8-6-14/h3-10,12H,11H2,1-2H3,(H,24,28)(H2,22,25,26,27).
What are the key properties of 2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]amino]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 142011410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).