[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C21H27ClN4OS — CID 25288378

IUPAC[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)s1
InChIInChI=1S/C21H27ClN4OS/c1-15-20(28-16(2)23-15)21(27)26-8-4-7-19(14-26)25-11-9-24(10-12-25)18-6-3-5-17(22)13-18/h3,5-6,13,19H,4,7-12,14H2,1-2H3/t19-/m0/s1
InChIKeyKMXIHWHENWMZKM-IBGZPJMESA-N
MW418.99 g/mol
LogP3.84
Rot. Bonds3

About [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 25288378) has the molecular formula C21H27ClN4OS and a molecular weight of 418.99 g/mol. Its IUPAC name is [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID25288378
Molecular FormulaC21H27ClN4OS
Molecular Weight418.99 g/mol
Exact Mass418.16
IUPAC Name[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)s1
InChIInChI=1S/C21H27ClN4OS/c1-15-20(28-16(2)23-15)21(27)26-8-4-7-19(14-26)25-11-9-24(10-12-25)18-6-3-5-17(22)13-18/h3,5-6,13,19H,4,7-12,14H2,1-2H3/t19-/m0/s1
InChIKeyKMXIHWHENWMZKM-IBGZPJMESA-N
XLogP3.84
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-oxoacetamide
CID 95713635
1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-hydroxyethanone
CID 95729472
(1-aminocyclopropyl)-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 95719083
(3-chloro-4-fluorophenyl)-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45231780
N-[2-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 42199365
(4-methylthiadiazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 24791406
1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 26337291
2-[(3R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129325104
[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-ethylpiperidin-4-yl)methanone
CID 45228263
1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 25289401
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 26721708
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95274470

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 25288378) is [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)s1.
What is the InChIKey of [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is KMXIHWHENWMZKM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27ClN4OS/c1-15-20(28-16(2)23-15)21(27)26-8-4-7-19(14-26)25-11-9-24(10-12-25)18-6-3-5-17(22)13-18/h3,5-6,13,19H,4,7-12,14H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 418.99 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 25288378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).