3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide

C25H29N3O3S2 — CID 26176493

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide
SMILESCc1csc(N(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2)n1
InChIInChI=1S/C25H29N3O3S2/c1-20-19-32-25(26-20)28(22-9-5-4-6-10-22)24(29)16-13-21-11-14-23(15-12-21)33(30,31)27-17-7-2-3-8-18-27/h4-6,9-12,14-15,19H,2-3,7-8,13,16-18H2,1H3
InChIKeyHRUNAGLFJNEKIX-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.31
Rot. Bonds7

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide (PubChem CID 26176493) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide
PubChem CID26176493
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide
SMILESCc1csc(N(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2)n1
InChIInChI=1S/C25H29N3O3S2/c1-20-19-32-25(26-20)28(22-9-5-4-6-10-22)24(29)16-13-21-11-14-23(15-12-21)33(30,31)27-17-7-2-3-8-18-27/h4-6,9-12,14-15,19H,2-3,7-8,13,16-18H2,1H3
InChIKeyHRUNAGLFJNEKIX-UHFFFAOYSA-N
XLogP5.31
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 26176459
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 52741578
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 35036483
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide
CID 86847686
N-(4-methyl-1,3-thiazol-2-yl)-N-phenylhexanamide
CID 78778253
N-methyl-N-naphthalen-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 52742496
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 7959042
N-methyl-N-(naphthalen-2-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43024933
1-benzylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 38906012
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 31843584
methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate
CID 52909647
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 55768230

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide (CID 26176493) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide is Cc1csc(N(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2)n1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide?
The InChIKey is HRUNAGLFJNEKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-20-19-32-25(26-20)28(22-9-5-4-6-10-22)24(29)16-13-21-11-14-23(15-12-21)33(30,31)27-17-7-2-3-8-18-27/h4-6,9-12,14-15,19H,2-3,7-8,13,16-18H2,1H3.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide has a molecular weight of 483.66 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide is sourced from PubChem (CID 26176493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).