(2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C18H16ClN5O2S2 — CID 41019981

IUPAC(2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1csc(NC(=O)[C@@H](C)Sc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)n1
InChIInChI=1S/C18H16ClN5O2S2/c1-9-8-27-17(20-9)21-16(25)10(2)28-18-23-22-15(24(18)3)14-7-11-6-12(19)4-5-13(11)26-14/h4-8,10H,1-3H3,(H,20,21,25)/t10-/m1/s1
InChIKeyNDMKCYOGCXHBJY-SNVBAGLBSA-N
MW433.95 g/mol
LogP4.77
Rot. Bonds5

About (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

(2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 41019981) has the molecular formula C18H16ClN5O2S2 and a molecular weight of 433.95 g/mol. Its IUPAC name is (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID41019981
Molecular FormulaC18H16ClN5O2S2
Molecular Weight433.95 g/mol
Exact Mass433.04
IUPAC Name(2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1csc(NC(=O)[C@@H](C)Sc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)n1
InChIInChI=1S/C18H16ClN5O2S2/c1-9-8-27-17(20-9)21-16(25)10(2)28-18-23-22-15(24(18)3)14-7-11-6-12(19)4-5-13(11)26-14/h4-8,10H,1-3H3,(H,20,21,25)/t10-/m1/s1
InChIKeyNDMKCYOGCXHBJY-SNVBAGLBSA-N
XLogP4.77
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.95
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide with MolForge

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Related Compounds

4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41002917
2-(2,5-dichlorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 47267214
(2S)-2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7339553
(2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41008176
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 5129090
2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 6500238
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16516482
(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 8990507
(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990794
2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 6497810
4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40990289

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 41019981) is (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is Cc1csc(NC(=O)[C@@H](C)Sc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)n1.
What is the InChIKey of (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is NDMKCYOGCXHBJY-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16ClN5O2S2/c1-9-8-27-17(20-9)21-16(25)10(2)28-18-23-22-15(24(18)3)14-7-11-6-12(19)4-5-13(11)26-14/h4-8,10H,1-3H3,(H,20,21,25)/t10-/m1/s1.
What are the key properties of (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
(2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 433.95 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 41019981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).