N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H25N5O3S2 — CID 2999120

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2CC2CCCO2)cc1
InChIInChI=1S/C24H25N5O3S2/c1-31-16-9-7-15(8-10-16)22-27-28-24(29(22)13-17-4-3-11-32-17)33-14-21(30)26-23-19(12-25)18-5-2-6-20(18)34-23/h7-10,17H,2-6,11,13-14H2,1H3,(H,26,30)
InChIKeyHXJSAQXVLDJSJZ-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.29
Rot. Bonds8

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

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2999120) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2999120
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2CC2CCCO2)cc1
InChIInChI=1S/C24H25N5O3S2/c1-31-16-9-7-15(8-10-16)22-27-28-24(29(22)13-17-4-3-11-32-17)33-14-21(30)26-23-19(12-25)18-5-2-6-20(18)34-23/h7-10,17H,2-6,11,13-14H2,1H3,(H,26,30)
InChIKeyHXJSAQXVLDJSJZ-UHFFFAOYSA-N
XLogP4.29
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-[5-(4-methoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3132278
2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 647446
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(4-methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649323
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(4-methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646088
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-[4-(2-methoxy-ethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651831
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(4-methyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 654910
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2999596
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4875472
2-((4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 3736658
N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-[5-(2-methoxyphenyl)-4-methyl(1,2,4-triazol-3-ylthio)]acetamide
CID 1151358
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3612051
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 3918653

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-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-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2999120) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-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-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-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-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2CC2CCCO2)cc1.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HXJSAQXVLDJSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-31-16-9-7-15(8-10-16)22-27-28-24(29(22)13-17-4-3-11-32-17)33-14-21(30)26-23-19(12-25)18-5-2-6-20(18)34-23/h7-10,17H,2-6,11,13-14H2,1H3,(H,26,30).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.63 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2999120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).