N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide

C31H38N4O2S — CID 18319930

IUPACN-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C2CCN(C(=O)c3sc(C)nc3C)C(Cc3ccccc3)C2)CC1
InChIInChI=1S/C31H38N4O2S/c1-22-29(38-24(3)32-22)30(37)35-17-14-27(21-28(35)20-25-10-6-4-7-11-25)34-18-15-31(16-19-34,33-23(2)36)26-12-8-5-9-13-26/h4-13,27-28H,14-21H2,1-3H3,(H,33,36)
InChIKeyNLQJXVWHSANQNL-UHFFFAOYSA-N
MW530.74 g/mol
LogP5.10
Rot. Bonds6

About N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide

N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide (PubChem CID 18319930) has the molecular formula C31H38N4O2S and a molecular weight of 530.74 g/mol. Its IUPAC name is N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide
PubChem CID18319930
Molecular FormulaC31H38N4O2S
Molecular Weight530.74 g/mol
Exact Mass530.27
IUPAC NameN-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C2CCN(C(=O)c3sc(C)nc3C)C(Cc3ccccc3)C2)CC1
InChIInChI=1S/C31H38N4O2S/c1-22-29(38-24(3)32-22)30(37)35-17-14-27(21-28(35)20-25-10-6-4-7-11-25)34-18-15-31(16-19-34,33-23(2)36)26-12-8-5-9-13-26/h4-13,27-28H,14-21H2,1-3H3,(H,33,36)
InChIKeyNLQJXVWHSANQNL-UHFFFAOYSA-N
XLogP5.10
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-benzyl-4-cyclopropylpiperazin-1-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 90567197
N-[1-[(2S,4R)-2-benzylpiperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide;dihydrochloride
CID 142636639
1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
CID 18319943
[(2S,4S)-4-(4-aminopiperidin-1-yl)-2-benzylpiperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 86756203
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 133128302
[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119649171
2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide
CID 86756202
(2,4-dimethyl-1,3-thiazol-5-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581415
N-(1-tert-butyl-4-phenylpiperidin-4-yl)acetamide
CID 20752804
[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 22947889
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]methanone
CID 155990994

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide (CID 18319930) is N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2)CCN(C2CCN(C(=O)c3sc(C)nc3C)C(Cc3ccccc3)C2)CC1.
What is the InChIKey of N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide?
The InChIKey is NLQJXVWHSANQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2S/c1-22-29(38-24(3)32-22)30(37)35-17-14-27(21-28(35)20-25-10-6-4-7-11-25)34-18-15-31(16-19-34,33-23(2)36)26-12-8-5-9-13-26/h4-13,27-28H,14-21H2,1-3H3,(H,33,36).
What are the key properties of N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide?
N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide has a molecular weight of 530.74 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-benzyl-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide is sourced from PubChem (CID 18319930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).