4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile

C27H25ClN6O4 — CID 118548135

IUPAC4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C#N)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2cnco2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C27H25ClN6O4/c1-16(2)38-21-11-17(12-29)3-8-20(21)26-32-24(18-4-6-19(28)7-5-18)25(22-13-30-15-37-22)34(26)27(36)33-10-9-31-23(35)14-33/h3-8,11,13,15-16,24-25H,9-10,14H2,1-2H3,(H,31,35)/t24-,25+/m0/s1
InChIKeyXBTLBCNDQIQONE-LOSJGSFVSA-N
MW532.99 g/mol
LogP4.08
Rot. Bonds5

About 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile

4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (PubChem CID 118548135) has the molecular formula C27H25ClN6O4 and a molecular weight of 532.99 g/mol. Its IUPAC name is 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
PubChem CID118548135
Molecular FormulaC27H25ClN6O4
Molecular Weight532.99 g/mol
Exact Mass532.16
IUPAC Name4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C#N)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2cnco2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C27H25ClN6O4/c1-16(2)38-21-11-17(12-29)3-8-20(21)26-32-24(18-4-6-19(28)7-5-18)25(22-13-30-15-37-22)34(26)27(36)33-10-9-31-23(35)14-33/h3-8,11,13,15-16,24-25H,9-10,14H2,1-2H3,(H,31,35)/t24-,25+/m0/s1
InChIKeyXBTLBCNDQIQONE-LOSJGSFVSA-N
XLogP4.08
TPSA124.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.99
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,3-oxazol-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 144970625
4-[(4S,5R)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-phenyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
CID 118548189
4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
CID 118548061
4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
CID 123429964
4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
CID 123398091
4-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
CID 123488819
4-[(4R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 71023979
3-[4-[4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
CID 123967445
4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,3-oxazol-4-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 144970697
4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1,3-oxazol-4-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 144970604
4-[4-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,2-thiazol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 144970683
4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 118880874

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
The IUPAC name of 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (CID 118548135) is 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.
What is the SMILES notation for 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
The canonical SMILES for 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is CC(C)Oc1cc(C#N)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2cnco2)N1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
The InChIKey is XBTLBCNDQIQONE-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H25ClN6O4/c1-16(2)38-21-11-17(12-29)3-8-20(21)26-32-24(18-4-6-19(28)7-5-18)25(22-13-30-15-37-22)34(26)27(36)33-10-9-31-23(35)14-33/h3-8,11,13,15-16,24-25H,9-10,14H2,1-2H3,(H,31,35)/t24-,25+/m0/s1.
What are the key properties of 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile has a molecular weight of 532.99 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1,3-oxazol-5-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is sourced from PubChem (CID 118548135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).