4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

C30H27BrN4OS — CID 4091222

IUPAC4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESN#CC(C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C30H27BrN4OS/c31-25-13-11-22(12-14-25)27-21-37-30(33-27)26(19-32)28(36)20-34-15-17-35(18-16-34)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,26,29H,15-18,20H2
InChIKeyCORUXBYIWPVWKK-UHFFFAOYSA-N
MW571.54 g/mol
LogP6.16
Rot. Bonds8

About 4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (PubChem CID 4091222) has the molecular formula C30H27BrN4OS and a molecular weight of 571.54 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
PubChem CID4091222
Molecular FormulaC30H27BrN4OS
Molecular Weight571.54 g/mol
Exact Mass570.11
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESN#CC(C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C30H27BrN4OS/c31-25-13-11-22(12-14-25)27-21-37-30(33-27)26(19-32)28(36)20-34-15-17-35(18-16-34)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,26,29H,15-18,20H2
InChIKeyCORUXBYIWPVWKK-UHFFFAOYSA-N
XLogP6.16
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 2310567
(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7689327
1-(4-benzhydrylpiperazin-1-yl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 59178294
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68930763
(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile
CID 2310538
4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46593739
4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46573113
4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2986849
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 134010528
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
CID 32627234
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
CID 121051087
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46643824

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (CID 4091222) is 4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is N#CC(C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The InChIKey is CORUXBYIWPVWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN4OS/c31-25-13-11-22(12-14-25)27-21-37-30(33-27)26(19-32)28(36)20-34-15-17-35(18-16-34)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,26,29H,15-18,20H2.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile has a molecular weight of 571.54 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is sourced from PubChem (CID 4091222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).