3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide

C23H31N3O4S2 — CID 17483569

IUPAC3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C23H31N3O4S2/c1-17(2)22(25-20(27)15-18-9-5-3-6-10-18)23(28)24-16-19-11-12-21(31-19)32(29,30)26-13-7-4-8-14-26/h3,5-6,9-12,17,22H,4,7-8,13-16H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyIGVRLSZJUNCVMG-UHFFFAOYSA-N
MW477.65 g/mol
LogP2.92
Rot. Bonds9

About 3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide

3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide (PubChem CID 17483569) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide.

Molecular Properties

Compound Name3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide
PubChem CID17483569
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C23H31N3O4S2/c1-17(2)22(25-20(27)15-18-9-5-3-6-10-18)23(28)24-16-19-11-12-21(31-19)32(29,30)26-13-7-4-8-14-26/h3,5-6,9-12,17,22H,4,7-8,13-16H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyIGVRLSZJUNCVMG-UHFFFAOYSA-N
XLogP2.92
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-naphthalen-1-yl-N-[2-oxo-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methylamino]ethyl]acetamide
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2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
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1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
N-(3-aminobutyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
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N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
CID 53112446
2-(3,4-dichlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide?
The IUPAC name of 3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide (CID 17483569) is 3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide.
What is the SMILES notation for 3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide?
The canonical SMILES for 3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide is CC(C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of 3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide?
The InChIKey is IGVRLSZJUNCVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-17(2)22(25-20(27)15-18-9-5-3-6-10-18)23(28)24-16-19-11-12-21(31-19)32(29,30)26-13-7-4-8-14-26/h3,5-6,9-12,17,22H,4,7-8,13-16H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide?
3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide has a molecular weight of 477.65 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide is sourced from PubChem (CID 17483569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).