N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C21H29N5O3S — CID 40990220

IUPACN-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(NC(=O)Cc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)cc1
InChIInChI=1S/C21H29N5O3S/c1-14-6-4-5-7-17(14)23-20(28)13-30-21-25-24-18(26(21)2)12-19(27)22-15-8-10-16(29-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,22,27)(H,23,28)/t14-,17+/m1/s1
InChIKeyNQECPDKAQSYCHA-PBHICJAKSA-N
MW431.56 g/mol
LogP2.79
Rot. Bonds8

About N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 40990220) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID40990220
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(NC(=O)Cc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)cc1
InChIInChI=1S/C21H29N5O3S/c1-14-6-4-5-7-17(14)23-20(28)13-30-21-25-24-18(26(21)2)12-19(27)22-15-8-10-16(29-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,22,27)(H,23,28)/t14-,17+/m1/s1
InChIKeyNQECPDKAQSYCHA-PBHICJAKSA-N
XLogP2.79
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide with MolForge

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Related Compounds

2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 40823617
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 4673840
N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 7369990
2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6495959
N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 7370016
ethyl 2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387504
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 126345515
2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 6497801
N-(4-chlorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4679213
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2524799
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4016713
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167279

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 40990220) is N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is COc1ccc(NC(=O)Cc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is NQECPDKAQSYCHA-PBHICJAKSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-14-6-4-5-7-17(14)23-20(28)13-30-21-25-24-18(26(21)2)12-19(27)22-15-8-10-16(29-3)11-9-15/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,22,27)(H,23,28)/t14-,17+/m1/s1.
What are the key properties of N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 431.56 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 40990220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).