1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one

C27H37ClN4O3S — CID 143524720

IUPAC1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one
SMILESCC(C)C(Nc1nc(CC(=O)N2CCOCC2)cs1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C27H37ClN4O3S/c1-18(2)24(30-26-29-21(16-36-26)15-23(33)31-11-13-35-14-12-31)25(34)32-10-9-22(27(3,4)17-32)19-5-7-20(28)8-6-19/h5-8,16,18,22,24H,9-15,17H2,1-4H3,(H,29,30)
InChIKeyLZCCZAXGLMQBGW-UHFFFAOYSA-N
MW533.14 g/mol
LogP4.68
Rot. Bonds7

About 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one

1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one (PubChem CID 143524720) has the molecular formula C27H37ClN4O3S and a molecular weight of 533.14 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one
PubChem CID143524720
Molecular FormulaC27H37ClN4O3S
Molecular Weight533.14 g/mol
Exact Mass532.23
IUPAC Name1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one
SMILESCC(C)C(Nc1nc(CC(=O)N2CCOCC2)cs1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C27H37ClN4O3S/c1-18(2)24(30-26-29-21(16-36-26)15-23(33)31-11-13-35-14-12-31)25(34)32-10-9-22(27(3,4)17-32)19-5-7-20(28)8-6-19/h5-8,16,18,22,24H,9-15,17H2,1-4H3,(H,29,30)
InChIKeyLZCCZAXGLMQBGW-UHFFFAOYSA-N
XLogP4.68
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.14
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one with MolForge

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Related Compounds

2-[2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid;methanol
CID 143524681
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]formamide
CID 58457296
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CID 70943368
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide
CID 58457785
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate
CID 160503424
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-3-methylcyclopentane-1-carboxamide
CID 77409246
5,6-dichloro-N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,3,4,5-tetrahydropyridine-3-carboxamide
CID 58457617
4-chloro-N-(2-methylpropyl)-N-[2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 1029493
(E)-N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-4-phenylbut-2-enamide
CID 88588545
N-[4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide;dihydrochloride
CID 120817223
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CID 59698895
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-7-oxo-6-oxa-8-azaspiro[4.5]decane-3-carboxamide
CID 77492263

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one (CID 143524720) is 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one is CC(C)C(Nc1nc(CC(=O)N2CCOCC2)cs1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one?
The InChIKey is LZCCZAXGLMQBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O3S/c1-18(2)24(30-26-29-21(16-36-26)15-23(33)31-11-13-35-14-12-31)25(34)32-10-9-22(27(3,4)17-32)19-5-7-20(28)8-6-19/h5-8,16,18,22,24H,9-15,17H2,1-4H3,(H,29,30).
What are the key properties of 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one?
1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one has a molecular weight of 533.14 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]amino]butan-1-one is sourced from PubChem (CID 143524720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).