1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide

C29H28N4O3S — CID 69102677

IUPAC1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O)[C@@H](CCc1cccc2nc(-c3ccccc3SCc3ccccc3)oc12)n1cnc(C(N)=O)c1
InChIInChI=1S/C29H28N4O3S/c1-19(34)25(33-16-24(28(30)35)31-18-33)15-14-21-10-7-12-23-27(21)36-29(32-23)22-11-5-6-13-26(22)37-17-20-8-3-2-4-9-20/h2-13,16,18-19,25,34H,14-15,17H2,1H3,(H2,30,35)/t19-,25+/m0/s1
InChIKeyAZHZYSRAJIQUNU-UQBPGWFLSA-N
MW512.64 g/mol
LogP5.64
Rot. Bonds10

About 1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide

1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide (PubChem CID 69102677) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
PubChem CID69102677
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O)[C@@H](CCc1cccc2nc(-c3ccccc3SCc3ccccc3)oc12)n1cnc(C(N)=O)c1
InChIInChI=1S/C29H28N4O3S/c1-19(34)25(33-16-24(28(30)35)31-18-33)15-14-21-10-7-12-23-27(21)36-29(32-23)22-11-5-6-13-26(22)37-17-20-8-3-2-4-9-20/h2-13,16,18-19,25,34H,14-15,17H2,1H3,(H2,30,35)/t19-,25+/m0/s1
InChIKeyAZHZYSRAJIQUNU-UQBPGWFLSA-N
XLogP5.64
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide (CID 69102677) is 1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide is C[C@H](O)[C@@H](CCc1cccc2nc(-c3ccccc3SCc3ccccc3)oc12)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The InChIKey is AZHZYSRAJIQUNU-UQBPGWFLSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-19(34)25(33-16-24(28(30)35)31-18-33)15-14-21-10-7-12-23-27(21)36-29(32-23)22-11-5-6-13-26(22)37-17-20-8-3-2-4-9-20/h2-13,16,18-19,25,34H,14-15,17H2,1H3,(H2,30,35)/t19-,25+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[2-(2-benzylsulfanylphenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 69102677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).