2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide

C29H29N5O3S2 — CID 140531618

IUPAC2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(Nc2nc([C@@H](Cc3ccccc3)c3cc(C)ccc3S(N)(=O)=O)cs2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H29N5O3S2/c1-19-9-12-28(39(30,35)36)24(13-19)23(14-21-7-5-4-6-8-21)25-17-38-29(33-25)32-22-10-11-26(27(15-22)37-3)34-16-20(2)31-18-34/h4-13,15-18,23H,14H2,1-3H3,(H,32,33)(H2,30,35,36)/t23-/m0/s1
InChIKeyBJOXZQZVOZFGRT-QHCPKHFHSA-N
MW559.72 g/mol
LogP5.72
Rot. Bonds9

About 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide

2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 140531618) has the molecular formula C29H29N5O3S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID140531618
Molecular FormulaC29H29N5O3S2
Molecular Weight559.72 g/mol
Exact Mass559.17
IUPAC Name2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(Nc2nc([C@@H](Cc3ccccc3)c3cc(C)ccc3S(N)(=O)=O)cs2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H29N5O3S2/c1-19-9-12-28(39(30,35)36)24(13-19)23(14-21-7-5-4-6-8-21)25-17-38-29(33-25)32-22-10-11-26(27(15-22)37-3)34-16-20(2)31-18-34/h4-13,15-18,23H,14H2,1-3H3,(H,32,33)(H2,30,35,36)/t23-/m0/s1
InChIKeyBJOXZQZVOZFGRT-QHCPKHFHSA-N
XLogP5.72
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide
CID 140531619
2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzamide
CID 140531616
4-[(1S)-1-amino-3-methylbutyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 86624690
4-(4-chlorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 86624674
4-(3-chlorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 86624681
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-methylphenyl)methanesulfonamide
CID 67702026
2-bromo-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 67700517
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 177241909
(E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170803
1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(3-phenylpropyl)urea
CID 24855735
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960110
1-benzyl-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3H-imidazo[4,5-c]pyridin-2-one
CID 178075746

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide (CID 140531618) is 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide is COc1cc(Nc2nc([C@@H](Cc3ccccc3)c3cc(C)ccc3S(N)(=O)=O)cs2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is BJOXZQZVOZFGRT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H29N5O3S2/c1-19-9-12-28(39(30,35)36)24(13-19)23(14-21-7-5-4-6-8-21)25-17-38-29(33-25)32-22-10-11-26(27(15-22)37-3)34-16-20(2)31-18-34/h4-13,15-18,23H,14H2,1-3H3,(H,32,33)(H2,30,35,36)/t23-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 559.72 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 140531618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).