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

C27H25ClN6O3S — CID 123398091

IUPAC4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C#N)ccc1C1=NC(c2ccc(Cl)cc2)C(c2nccs2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C27H25ClN6O3S/c1-16(2)37-21-13-17(14-29)3-8-20(21)25-32-23(18-4-6-19(28)7-5-18)24(26-31-10-12-38-26)34(25)27(36)33-11-9-30-22(35)15-33/h3-8,10,12-13,16,23-24H,9,11,15H2,1-2H3,(H,30,35)
InChIKeyWEQCXRFEXTUIGO-UHFFFAOYSA-N
MW549.06 g/mol
LogP4.55
Rot. Bonds5

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

4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (PubChem CID 123398091) has the molecular formula C27H25ClN6O3S and a molecular weight of 549.06 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
PubChem CID123398091
Molecular FormulaC27H25ClN6O3S
Molecular Weight549.06 g/mol
Exact Mass548.14
IUPAC Name4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C#N)ccc1C1=NC(c2ccc(Cl)cc2)C(c2nccs2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C27H25ClN6O3S/c1-16(2)37-21-13-17(14-29)3-8-20(21)25-32-23(18-4-6-19(28)7-5-18)24(26-31-10-12-38-26)34(25)27(36)33-11-9-30-22(35)15-33/h3-8,10,12-13,16,23-24H,9,11,15H2,1-2H3,(H,30,35)
InChIKeyWEQCXRFEXTUIGO-UHFFFAOYSA-N
XLogP4.55
TPSA110.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.06
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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
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
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)-2-(4-nitro-2-propan-2-yloxyphenyl)-5-(1,3-oxazol-4-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 144970697
4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 118880874
4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 118547842
4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 144970676
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
The IUPAC name of 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) is 4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is CC(C)Oc1cc(C#N)ccc1C1=NC(c2ccc(Cl)cc2)C(c2nccs2)N1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
The InChIKey is WEQCXRFEXTUIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3S/c1-16(2)37-21-13-17(14-29)3-8-20(21)25-32-23(18-4-6-19(28)7-5-18)24(26-31-10-12-38-26)34(25)27(36)33-11-9-30-22(35)15-33/h3-8,10,12-13,16,23-24H,9,11,15H2,1-2H3,(H,30,35).
What are the key properties of 4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile has a molecular weight of 549.06 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1,3-thiazol-2-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123398091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).