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

C24H23BrN4OS — CID 2310567

IUPAC(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)CN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C24H23BrN4OS/c25-20-8-6-19(7-9-20)22-17-31-24(27-22)21(14-26)23(30)16-29-12-10-28(11-13-29)15-18-4-2-1-3-5-18/h1-9,17,21H,10-13,15-16H2/t21-/m1/s1
InChIKeyCHYPAKRYZAXBFR-OAQYLSRUSA-N
MW495.45 g/mol
LogP4.57
Rot. Bonds7

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

(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (PubChem CID 2310567) has the molecular formula C24H23BrN4OS and a molecular weight of 495.45 g/mol. Its IUPAC name is (2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
PubChem CID2310567
Molecular FormulaC24H23BrN4OS
Molecular Weight495.45 g/mol
Exact Mass494.08
IUPAC Name(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)CN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C24H23BrN4OS/c25-20-8-6-19(7-9-20)22-17-31-24(27-22)21(14-26)23(30)16-29-12-10-28(11-13-29)15-18-4-2-1-3-5-18/h1-9,17,21H,10-13,15-16H2/t21-/m1/s1
InChIKeyCHYPAKRYZAXBFR-OAQYLSRUSA-N
XLogP4.57
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 4091222
(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile
CID 2310538
2-(4-benzylpiperazin-1-yl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22198171
(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 135474172
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
CID 32627234
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46593739
3-(4-benzylpiperazin-1-yl)-1,1-diphenylpropan-2-one
CID 23436784
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
3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1-propan-2-yltetrazol-5-yl)sulfanylbutanenitrile
CID 51245338
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The IUPAC name of (2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (CID 2310567) is (2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is N#C[C@H](C(=O)CN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The InChIKey is CHYPAKRYZAXBFR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23BrN4OS/c25-20-8-6-19(7-9-20)22-17-31-24(27-22)21(14-26)23(30)16-29-12-10-28(11-13-29)15-18-4-2-1-3-5-18/h1-9,17,21H,10-13,15-16H2/t21-/m1/s1.
What are the key properties of (2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile has a molecular weight of 495.45 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is sourced from PubChem (CID 2310567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).