N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H21N5OS3 — CID 21013195

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2C)cc1
InChIInChI=1S/C21H21N5OS3/c1-13-6-8-14(9-7-13)28-11-18-24-25-21(26(18)2)29-12-19(27)23-20-16(10-22)15-4-3-5-17(15)30-20/h6-9H,3-5,11-12H2,1-2H3,(H,23,27)
InChIKeyRZHDLHHLUYUQAK-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.57
Rot. Bonds7

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21013195) has the molecular formula C21H21N5OS3 and a molecular weight of 455.63 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21013195
Molecular FormulaC21H21N5OS3
Molecular Weight455.63 g/mol
Exact Mass455.09
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2C)cc1
InChIInChI=1S/C21H21N5OS3/c1-13-6-8-14(9-7-13)28-11-18-24-25-21(26(18)2)29-12-19(27)23-20-16(10-22)15-4-3-5-17(15)30-20/h6-9H,3-5,11-12H2,1-2H3,(H,23,27)
InChIKeyRZHDLHHLUYUQAK-UHFFFAOYSA-N
XLogP4.57
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013194
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013948
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 3255202
ethyl 2-[5-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387459
N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4647957
N-[(1S)-1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 41140653
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17270349
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729974
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995313
4-bromo-N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2968293
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2406462
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722052

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21013195) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(SCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2C)cc1.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RZHDLHHLUYUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS3/c1-13-6-8-14(9-7-13)28-11-18-24-25-21(26(18)2)29-12-19(27)23-20-16(10-22)15-4-3-5-17(15)30-20/h6-9H,3-5,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 455.63 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21013195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).