N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide

C23H27N5O3S2 — CID 40862877

IUPACN-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide
SMILESCOc1ccc(-n2c(SCC(=O)NC(=O)c3cccs3)nnc2[C@@H](C)N2CCCCC2)cc1
InChIInChI=1S/C23H27N5O3S2/c1-16(27-12-4-3-5-13-27)21-25-26-23(28(21)17-8-10-18(31-2)11-9-17)33-15-20(29)24-22(30)19-7-6-14-32-19/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,29,30)/t16-/m1/s1
InChIKeyOHLMDPGAAMZDDE-MRXNPFEDSA-N
MW485.64 g/mol
LogP3.93
Rot. Bonds8

About N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide

N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide (PubChem CID 40862877) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide
PubChem CID40862877
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC NameN-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide
SMILESCOc1ccc(-n2c(SCC(=O)NC(=O)c3cccs3)nnc2[C@@H](C)N2CCCCC2)cc1
InChIInChI=1S/C23H27N5O3S2/c1-16(27-12-4-3-5-13-27)21-25-26-23(28(21)17-8-10-18(31-2)11-9-17)33-15-20(29)24-22(30)19-7-6-14-32-19/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,29,30)/t16-/m1/s1
InChIKeyOHLMDPGAAMZDDE-MRXNPFEDSA-N
XLogP3.93
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7488607
N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41218615
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41083926
N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7488609
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 40809703
N-(3-ethylpent-1-yn-3-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25386461
1-(5-bromothiophen-2-yl)-2-[[4-phenyl-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25394067
N-(3-bromophenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512009
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 17011758
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 41271408
ethyl 2-[[2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16511934

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide (CID 40862877) is N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide is COc1ccc(-n2c(SCC(=O)NC(=O)c3cccs3)nnc2[C@@H](C)N2CCCCC2)cc1.
What is the InChIKey of N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide?
The InChIKey is OHLMDPGAAMZDDE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-16(27-12-4-3-5-13-27)21-25-26-23(28(21)17-8-10-18(31-2)11-9-17)33-15-20(29)24-22(30)19-7-6-14-32-19/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,29,30)/t16-/m1/s1.
What are the key properties of N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide?
N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide has a molecular weight of 485.64 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide is sourced from PubChem (CID 40862877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).