1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide

C23H27N3O3S — CID 3901884

IUPAC1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(C(N)=O)CC2)CCCC3)cc1
InChIInChI=1S/C23H27N3O3S/c1-14-6-8-16(9-7-14)21(28)25-22-19(17-4-2-3-5-18(17)30-22)23(29)26-12-10-15(11-13-26)20(24)27/h6-9,15H,2-5,10-13H2,1H3,(H2,24,27)(H,25,28)
InChIKeyZYEHFTZAVMEIKH-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.53
Rot. Bonds4

About 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide

1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide (PubChem CID 3901884) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide
PubChem CID3901884
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(C(N)=O)CC2)CCCC3)cc1
InChIInChI=1S/C23H27N3O3S/c1-14-6-8-16(9-7-14)21(28)25-22-19(17-4-2-3-5-18(17)30-22)23(29)26-12-10-15(11-13-26)20(24)27/h6-9,15H,2-5,10-13H2,1H3,(H2,24,27)(H,25,28)
InChIKeyZYEHFTZAVMEIKH-UHFFFAOYSA-N
XLogP3.53
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

4-methyl-N-[3-(piperidine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
CID 1043365
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
4-methyl-N-[(6S)-6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 1037537
N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3590338
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 4128910
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 17451681
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829167
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 71881202

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide (CID 3901884) is 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(C(N)=O)CC2)CCCC3)cc1.
What is the InChIKey of 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is ZYEHFTZAVMEIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-14-6-8-16(9-7-14)21(28)25-22-19(17-4-2-3-5-18(17)30-22)23(29)26-12-10-15(11-13-26)20(24)27/h6-9,15H,2-5,10-13H2,1H3,(H2,24,27)(H,25,28).
What are the key properties of 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide?
1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 3901884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).