1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide

C23H31N3O2S — CID 47551610

IUPAC1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide
SMILESCc1ccsc1CN(CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)C(C)C
InChIInChI=1S/C23H31N3O2S/c1-17(2)26(15-21-18(3)11-14-29-21)16-22(27)25-12-9-19(10-13-25)23(28)24-20-7-5-4-6-8-20/h4-8,11,14,17,19H,9-10,12-13,15-16H2,1-3H3,(H,24,28)
InChIKeyXFMARKXLQFABNU-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.14
Rot. Bonds7

About 1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide

1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 47551610) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide
PubChem CID47551610
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide
SMILESCc1ccsc1CN(CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)C(C)C
InChIInChI=1S/C23H31N3O2S/c1-17(2)26(15-21-18(3)11-14-29-21)16-22(27)25-12-9-19(10-13-25)23(28)24-20-7-5-4-6-8-20/h4-8,11,14,17,19H,9-10,12-13,15-16H2,1-3H3,(H,24,28)
InChIKeyXFMARKXLQFABNU-UHFFFAOYSA-N
XLogP4.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylthiophene-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 17395338
N-phenyl-1-(3-phenylbutanoyl)piperidine-4-carboxamide
CID 17409720
1-[2-[(2-bromophenyl)methyl-methylamino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24565676
1-[2-(4-methylphenyl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 26462642
1-pentanoyl-N-phenylpiperidine-4-carboxamide
CID 17491790
1-[(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499804
N-phenyl-1-(3-piperidin-4-ylbutanoyl)piperidine-4-carboxamide;hydrochloride
CID 119692632
1-[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24565591
N-phenyl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075464
4-N-benzyl-1-N-phenyl-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109149711
1-(3-methylbutanoyl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 113006115
1-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 51284859

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide (CID 47551610) is 1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide is Cc1ccsc1CN(CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)C(C)C.
What is the InChIKey of 1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is XFMARKXLQFABNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-17(2)26(15-21-18(3)11-14-29-21)16-22(27)25-12-9-19(10-13-25)23(28)24-20-7-5-4-6-8-20/h4-8,11,14,17,19H,9-10,12-13,15-16H2,1-3H3,(H,24,28).
What are the key properties of 1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide?
1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 47551610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).