(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide

C25H31N5O4S2 — CID 122436187

IUPAC(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide
SMILESCc1cc(CN(CC(C)C)C(=O)[C@H](C)N(Cc2cncs2)S(=O)(=O)c2ccc3occc3c2)n(C)n1
InChIInChI=1S/C25H31N5O4S2/c1-17(2)13-29(14-21-10-18(3)27-28(21)5)25(31)19(4)30(15-22-12-26-16-35-22)36(32,33)23-6-7-24-20(11-23)8-9-34-24/h6-12,16-17,19H,13-15H2,1-5H3/t19-/m0/s1
InChIKeyKGNANNGDQDBMQH-IBGZPJMESA-N
MW529.69 g/mol
LogP4.20
Rot. Bonds10

About (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide

(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide (PubChem CID 122436187) has the molecular formula C25H31N5O4S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide
PubChem CID122436187
Molecular FormulaC25H31N5O4S2
Molecular Weight529.69 g/mol
Exact Mass529.18
IUPAC Name(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide
SMILESCc1cc(CN(CC(C)C)C(=O)[C@H](C)N(Cc2cncs2)S(=O)(=O)c2ccc3occc3c2)n(C)n1
InChIInChI=1S/C25H31N5O4S2/c1-17(2)13-29(14-21-10-18(3)27-28(21)5)25(31)19(4)30(15-22-12-26-16-35-22)36(32,33)23-6-7-24-20(11-23)8-9-34-24/h6-12,16-17,19H,13-15H2,1-5H3/t19-/m0/s1
InChIKeyKGNANNGDQDBMQH-IBGZPJMESA-N
XLogP4.20
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide 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 (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide (CID 122436187) is (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide is Cc1cc(CN(CC(C)C)C(=O)[C@H](C)N(Cc2cncs2)S(=O)(=O)c2ccc3occc3c2)n(C)n1.
What is the InChIKey of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide?
The InChIKey is KGNANNGDQDBMQH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N5O4S2/c1-17(2)13-29(14-21-10-18(3)27-28(21)5)25(31)19(4)30(15-22-12-26-16-35-22)36(32,33)23-6-7-24-20(11-23)8-9-34-24/h6-12,16-17,19H,13-15H2,1-5H3/t19-/m0/s1.
What are the key properties of (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide?
(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide has a molecular weight of 529.69 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 122436187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).