2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide

C34H41N5O3S — CID 42645275

IUPAC2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CC3CCN([C@H](C)CN(c4ccccc4)S(=O)(=O)Cc4ccccc4)CC3)cc2)n1
InChIInChI=1S/C34H41N5O3S/c1-26-22-27(2)39(36-26)33-16-14-31(15-17-33)35-34(40)23-29-18-20-37(21-19-29)28(3)24-38(32-12-8-5-9-13-32)43(41,42)25-30-10-6-4-7-11-30/h4-17,22,28-29H,18-21,23-25H2,1-3H3,(H,35,40)/t28-/m1/s1
InChIKeyWXPVPBUOMWAIOS-MUUNZHRXSA-N
MW599.80 g/mol
LogP5.95
Rot. Bonds11

About 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide

2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide (PubChem CID 42645275) has the molecular formula C34H41N5O3S and a molecular weight of 599.80 g/mol. Its IUPAC name is 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
PubChem CID42645275
Molecular FormulaC34H41N5O3S
Molecular Weight599.80 g/mol
Exact Mass599.29
IUPAC Name2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CC3CCN([C@H](C)CN(c4ccccc4)S(=O)(=O)Cc4ccccc4)CC3)cc2)n1
InChIInChI=1S/C34H41N5O3S/c1-26-22-27(2)39(36-26)33-16-14-31(15-17-33)35-34(40)23-29-18-20-37(21-19-29)28(3)24-38(32-12-8-5-9-13-32)43(41,42)25-30-10-6-4-7-11-30/h4-17,22,28-29H,18-21,23-25H2,1-3H3,(H,35,40)/t28-/m1/s1
InChIKeyWXPVPBUOMWAIOS-MUUNZHRXSA-N
XLogP5.95
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.80
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide (CID 42645275) is 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide is Cc1cc(C)n(-c2ccc(NC(=O)CC3CCN([C@H](C)CN(c4ccccc4)S(=O)(=O)Cc4ccccc4)CC3)cc2)n1.
What is the InChIKey of 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
The InChIKey is WXPVPBUOMWAIOS-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H41N5O3S/c1-26-22-27(2)39(36-26)33-16-14-31(15-17-33)35-34(40)23-29-18-20-37(21-19-29)28(3)24-38(32-12-8-5-9-13-32)43(41,42)25-30-10-6-4-7-11-30/h4-17,22,28-29H,18-21,23-25H2,1-3H3,(H,35,40)/t28-/m1/s1.
What are the key properties of 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide has a molecular weight of 599.80 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-1-(N-benzylsulfonylanilino)propan-2-yl]piperidin-4-yl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 42645275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).