2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide

C24H31N3O3S — CID 1460407

IUPAC2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CN(CCc2ccccc2)C(=O)C2CCCCC2)c(C(N)=O)c1C
InChIInChI=1S/C24H31N3O3S/c1-16-17(2)31-23(21(16)22(25)29)26-20(28)15-27(14-13-18-9-5-3-6-10-18)24(30)19-11-7-4-8-12-19/h3,5-6,9-10,19H,4,7-8,11-15H2,1-2H3,(H2,25,29)(H,26,28)
InChIKeyAYCUBFLHDQRFHX-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.05
Rot. Bonds8

About 2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide

2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 1460407) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID1460407
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)CN(CCc2ccccc2)C(=O)C2CCCCC2)c(C(N)=O)c1C
InChIInChI=1S/C24H31N3O3S/c1-16-17(2)31-23(21(16)22(25)29)26-20(28)15-27(14-13-18-9-5-3-6-10-18)24(30)19-11-7-4-8-12-19/h3,5-6,9-10,19H,4,7-8,11-15H2,1-2H3,(H2,25,29)(H,26,28)
InChIKeyAYCUBFLHDQRFHX-UHFFFAOYSA-N
XLogP4.05
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide (CID 1460407) is 2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=O)CN(CCc2ccccc2)C(=O)C2CCCCC2)c(C(N)=O)c1C.
What is the InChIKey of 2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is AYCUBFLHDQRFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-16-17(2)31-23(21(16)22(25)29)26-20(28)15-27(14-13-18-9-5-3-6-10-18)24(30)19-11-7-4-8-12-19/h3,5-6,9-10,19H,4,7-8,11-15H2,1-2H3,(H2,25,29)(H,26,28).
What are the key properties of 2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide?
2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cyclohexanecarbonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 1460407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).