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

C25H29N5O3S2 — CID 140531619

IUPAC2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide
SMILESCOc1cc(Nc2nc([C@@H](CC(C)C)c3ccccc3S(N)(=O)=O)cs2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H29N5O3S2/c1-16(2)11-20(19-7-5-6-8-24(19)35(26,31)32)21-14-34-25(29-21)28-18-9-10-22(23(12-18)33-4)30-13-17(3)27-15-30/h5-10,12-16,20H,11H2,1-4H3,(H,28,29)(H2,26,31,32)/t20-/m0/s1
InChIKeyGCORLRLHUUMADT-FQEVSTJZSA-N
MW511.67 g/mol
LogP5.21
Rot. Bonds9

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

2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide (PubChem CID 140531619) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide
PubChem CID140531619
Molecular FormulaC25H29N5O3S2
Molecular Weight511.67 g/mol
Exact Mass511.17
IUPAC Name2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide
SMILESCOc1cc(Nc2nc([C@@H](CC(C)C)c3ccccc3S(N)(=O)=O)cs2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H29N5O3S2/c1-16(2)11-20(19-7-5-6-8-24(19)35(26,31)32)21-14-34-25(29-21)28-18-9-10-22(23(12-18)33-4)30-13-17(3)27-15-30/h5-10,12-16,20H,11H2,1-4H3,(H,28,29)(H2,26,31,32)/t20-/m0/s1
InChIKeyGCORLRLHUUMADT-FQEVSTJZSA-N
XLogP5.21
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.21
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]benzamide
CID 140531616
2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
CID 140531618
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
2-bromo-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 67700517
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine
CID 46214071
2-(2-ethylphenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 67702345
ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 25107424
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 177241909
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334

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]-3-methylbutyl]benzenesulfonamide?
The IUPAC name of 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide (CID 140531619) is 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide.
What is the SMILES notation for 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide?
The canonical SMILES for 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide is COc1cc(Nc2nc([C@@H](CC(C)C)c3ccccc3S(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]-3-methylbutyl]benzenesulfonamide?
The InChIKey is GCORLRLHUUMADT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-16(2)11-20(19-7-5-6-8-24(19)35(26,31)32)21-14-34-25(29-21)28-18-9-10-22(23(12-18)33-4)30-13-17(3)27-15-30/h5-10,12-16,20H,11H2,1-4H3,(H,28,29)(H2,26,31,32)/t20-/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]-3-methylbutyl]benzenesulfonamide?
2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzenesulfonamide has a molecular weight of 511.67 g/mol, XLogP of 5.21, 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]-3-methylbutyl]benzenesulfonamide is sourced from PubChem (CID 140531619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).