(3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

C25H28N4O3S — CID 51961419

IUPAC(3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESC[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCC[C@H](C(=O)Nc2nccs2)C1
InChIInChI=1S/C25H28N4O3S/c1-18(29-14-5-8-20(16-29)24(31)28-25-26-13-15-33-25)23(30)27-21-9-11-22(12-10-21)32-17-19-6-3-2-4-7-19/h2-4,6-7,9-13,15,18,20H,5,8,14,16-17H2,1H3,(H,27,30)(H,26,28,31)/t18-,20+/m1/s1
InChIKeyHAJLBFVOORQWHU-QUCCMNQESA-N
MW464.59 g/mol
LogP4.40
Rot. Bonds8

About (3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

(3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (PubChem CID 51961419) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
PubChem CID51961419
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name(3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESC[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCC[C@H](C(=O)Nc2nccs2)C1
InChIInChI=1S/C25H28N4O3S/c1-18(29-14-5-8-20(16-29)24(31)28-25-26-13-15-33-25)23(30)27-21-9-11-22(12-10-21)32-17-19-6-3-2-4-7-19/h2-4,6-7,9-13,15,18,20H,5,8,14,16-17H2,1H3,(H,27,30)(H,26,28,31)/t18-,20+/m1/s1
InChIKeyHAJLBFVOORQWHU-QUCCMNQESA-N
XLogP4.40
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N,N-dimethyl-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]piperidine-3-carboxamide
CID 52512705
(3R)-N,N-dimethyl-1-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]piperidine-3-carboxamide
CID 100852973
(2R)-N-(4-phenylmethoxyphenyl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 27223610
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 111332432
1-[4-(phenoxymethyl)benzoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55960033
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 46663268
1-benzyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 60548570
1-benzyl-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 43922210
(3S)-1-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 51500739
(3S)-1-[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 51927756
(3S)-1-[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 51927758
(3S)-1-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 51672985

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (CID 51961419) is (3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCC[C@H](C(=O)Nc2nccs2)C1.
What is the InChIKey of (3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is HAJLBFVOORQWHU-QUCCMNQESA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-18(29-14-5-8-20(16-29)24(31)28-25-26-13-15-33-25)23(30)27-21-9-11-22(12-10-21)32-17-19-6-3-2-4-7-19/h2-4,6-7,9-13,15,18,20H,5,8,14,16-17H2,1H3,(H,27,30)(H,26,28,31)/t18-,20+/m1/s1.
What are the key properties of (3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
(3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 51961419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).