2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

C24H29N5O2S2 — CID 3472943

IUPAC2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sccc3C(N)=O)n2C2CCCC2)cc1
InChIInChI=1S/C24H29N5O2S2/c1-24(2,3)16-10-8-15(9-11-16)21-27-28-23(29(21)17-6-4-5-7-17)33-14-19(30)26-22-18(20(25)31)12-13-32-22/h8-13,17H,4-7,14H2,1-3H3,(H2,25,31)(H,26,30)
InChIKeyMLMOJUOTCJQOGJ-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.25
Rot. Bonds7

About 2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 3472943) has the molecular formula C24H29N5O2S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
PubChem CID3472943
Molecular FormulaC24H29N5O2S2
Molecular Weight483.66 g/mol
Exact Mass483.18
IUPAC Name2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sccc3C(N)=O)n2C2CCCC2)cc1
InChIInChI=1S/C24H29N5O2S2/c1-24(2,3)16-10-8-15(9-11-16)21-27-28-23(29(21)17-6-4-5-7-17)33-14-19(30)26-22-18(20(25)31)12-13-32-22/h8-13,17H,4-7,14H2,1-3H3,(H2,25,31)(H,26,30)
InChIKeyMLMOJUOTCJQOGJ-UHFFFAOYSA-N
XLogP5.25
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (CID 3472943) is 2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sccc3C(N)=O)n2C2CCCC2)cc1.
What is the InChIKey of 2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is MLMOJUOTCJQOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S2/c1-24(2,3)16-10-8-15(9-11-16)21-27-28-23(29(21)17-6-4-5-7-17)33-14-19(30)26-22-18(20(25)31)12-13-32-22/h8-13,17H,4-7,14H2,1-3H3,(H2,25,31)(H,26,30).
What are the key properties of 2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 483.66 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 3472943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).