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

C22H21ClN4O3 — CID 5288253

IUPAC1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O)C(CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1
InChIInChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19?/m0/s1
InChIKeySMFRBBHLVBWHGB-YTJLLHSVSA-N
MW424.89 g/mol
LogP4.00
Rot. Bonds7

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

1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide (PubChem CID 5288253) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
PubChem CID5288253
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O)C(CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1
InChIInChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19?/m0/s1
InChIKeySMFRBBHLVBWHGB-YTJLLHSVSA-N
XLogP4.00
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide (CID 5288253) is 1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide is C[C@H](O)C(CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The InChIKey is SMFRBBHLVBWHGB-YTJLLHSVSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19?/m0/s1.
What are the key properties of 1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 5288253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).