N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide

C28H26N4O3S2 — CID 58276922

IUPACN-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide
SMILESCc1ccc(CCN(Cc2cncs2)C(=O)[C@H](Cc2cscn2)NC(=O)c2ccc3occc3c2)cc1
InChIInChI=1S/C28H26N4O3S2/c1-19-2-4-20(5-3-19)8-10-32(15-24-14-29-17-37-24)28(34)25(13-23-16-36-18-30-23)31-27(33)22-6-7-26-21(12-22)9-11-35-26/h2-7,9,11-12,14,16-18,25H,8,10,13,15H2,1H3,(H,31,33)/t25-/m0/s1
InChIKeyDDPGNTSKFZDQGP-VWLOTQADSA-N
MW530.68 g/mol
LogP5.27
Rot. Bonds10

About N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide

N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide (PubChem CID 58276922) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide
PubChem CID58276922
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC NameN-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide
SMILESCc1ccc(CCN(Cc2cncs2)C(=O)[C@H](Cc2cscn2)NC(=O)c2ccc3occc3c2)cc1
InChIInChI=1S/C28H26N4O3S2/c1-19-2-4-20(5-3-19)8-10-32(15-24-14-29-17-37-24)28(34)25(13-23-16-36-18-30-23)31-27(33)22-6-7-26-21(12-22)9-11-35-26/h2-7,9,11-12,14,16-18,25H,8,10,13,15H2,1H3,(H,31,33)/t25-/m0/s1
InChIKeyDDPGNTSKFZDQGP-VWLOTQADSA-N
XLogP5.27
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide 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 N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide (CID 58276922) is N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide is Cc1ccc(CCN(Cc2cncs2)C(=O)[C@H](Cc2cscn2)NC(=O)c2ccc3occc3c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide?
The InChIKey is DDPGNTSKFZDQGP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-19-2-4-20(5-3-19)8-10-32(15-24-14-29-17-37-24)28(34)25(13-23-16-36-18-30-23)31-27(33)22-6-7-26-21(12-22)9-11-35-26/h2-7,9,11-12,14,16-18,25H,8,10,13,15H2,1H3,(H,31,33)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide?
N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide is sourced from PubChem (CID 58276922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).