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

C24H34ClN3O4S — CID 143524681

IUPAC2-[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
SMILESCC(C)C(Nc1nc(CC(=O)O)cs1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.CO
InChIInChI=1S/C23H30ClN3O3S.CH4O/c1-14(2)20(26-22-25-17(12-31-22)11-19(28)29)21(30)27-10-9-18(23(3,4)13-27)15-5-7-16(24)8-6-15;1-2/h5-8,12,14,18,20H,9-11,13H2,1-4H3,(H,25,26)(H,28,29);2H,1H3
InChIKeyZDJRZGYQRYDMJH-UHFFFAOYSA-N
MW496.07 g/mol
LogP4.51
Rot. Bonds7

About 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

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 (PubChem CID 143524681) has the molecular formula C24H34ClN3O4S and a molecular weight of 496.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID143524681
Molecular FormulaC24H34ClN3O4S
Molecular Weight496.07 g/mol
Exact Mass495.20
IUPAC Name2-[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
SMILESCC(C)C(Nc1nc(CC(=O)O)cs1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.CO
InChIInChI=1S/C23H30ClN3O3S.CH4O/c1-14(2)20(26-22-25-17(12-31-22)11-19(28)29)21(30)27-10-9-18(23(3,4)13-27)15-5-7-16(24)8-6-15;1-2/h5-8,12,14,18,20H,9-11,13H2,1-4H3,(H,25,26)(H,28,29);2H,1H3
InChIKeyZDJRZGYQRYDMJH-UHFFFAOYSA-N
XLogP4.51
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.07
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide
CID 58457785
1-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
CID 70943368
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(propan-2-ylcarbamoylamino)propanamide
CID 143524895
N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-3-methylcyclopentane-1-carboxamide
CID 77409246
2-[[3-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]carbamoylamino]acetic acid
CID 77408622
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
(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one
CID 58457763
2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate
CID 123545152
N-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1-methylimidazol-4-yl)acetamide
CID 163897166
3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid
CID 118214398
1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one
CID 163615030

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(Nc1nc(CC(=O)O)cs1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.CO.
What is the InChIKey of 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?
The InChIKey is ZDJRZGYQRYDMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S.CH4O/c1-14(2)20(26-22-25-17(12-31-22)11-19(28)29)21(30)27-10-9-18(23(3,4)13-27)15-5-7-16(24)8-6-15;1-2/h5-8,12,14,18,20H,9-11,13H2,1-4H3,(H,25,26)(H,28,29);2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 496.07 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143524681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).