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

C26H29N5O2S — CID 140531616

IUPAC2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzamide
SMILESCOc1cc(Nc2nc([C@@H](CC(C)C)c3ccccc3C(N)=O)cs2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H29N5O2S/c1-16(2)11-21(19-7-5-6-8-20(19)25(27)32)22-14-34-26(30-22)29-18-9-10-23(24(12-18)33-4)31-13-17(3)28-15-31/h5-10,12-16,21H,11H2,1-4H3,(H2,27,32)(H,29,30)/t21-/m0/s1
InChIKeyNLMDAPYITJRIHG-NRFANRHFSA-N
MW475.62 g/mol
LogP5.67
Rot. Bonds9

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

2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzamide (PubChem CID 140531616) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 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]benzamide.

Molecular Properties

Compound Name2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzamide
PubChem CID140531616
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzamide
SMILESCOc1cc(Nc2nc([C@@H](CC(C)C)c3ccccc3C(N)=O)cs2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H29N5O2S/c1-16(2)11-21(19-7-5-6-8-20(19)25(27)32)22-14-34-26(30-22)29-18-9-10-23(24(12-18)33-4)31-13-17(3)28-15-31/h5-10,12-16,21H,11H2,1-4H3,(H2,27,32)(H,29,30)/t21-/m0/s1
InChIKeyNLMDAPYITJRIHG-NRFANRHFSA-N
XLogP5.67
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
4-[(1S)-1-amino-3-methylbutyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 86624690
2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
CID 140531618
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
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]-1-(1-phenylethyl)-1,2,4-triazol-3-amine
CID 46214071
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 177241909
1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(3-phenylpropyl)urea
CID 24855735
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid
CID 68630360
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]urea
CID 24855696

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]benzamide?
The IUPAC name of 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzamide (CID 140531616) is 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzamide.
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]benzamide?
The canonical SMILES for 2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzamide is COc1cc(Nc2nc([C@@H](CC(C)C)c3ccccc3C(N)=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]benzamide?
The InChIKey is NLMDAPYITJRIHG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-16(2)11-21(19-7-5-6-8-20(19)25(27)32)22-14-34-26(30-22)29-18-9-10-23(24(12-18)33-4)31-13-17(3)28-15-31/h5-10,12-16,21H,11H2,1-4H3,(H2,27,32)(H,29,30)/t21-/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]benzamide?
2-[(1S)-1-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3-thiazol-4-yl]-3-methylbutyl]benzamide has a molecular weight of 475.62 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]benzamide is sourced from PubChem (CID 140531616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).