(2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide

C21H27N3O2S — CID 11531121

IUPAC(2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C21H27N3O2S/c22-21(26)19(12-16-4-2-1-3-5-16)23-20(25)13-17-6-9-24(10-7-17)14-18-8-11-27-15-18/h1-5,8,11,15,17,19H,6-7,9-10,12-14H2,(H2,22,26)(H,23,25)/t19-/m0/s1
InChIKeyQCEAEWGLBVTKKX-IBGZPJMESA-N
MW385.53 g/mol
LogP2.56
Rot. Bonds8

About (2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide

(2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide (PubChem CID 11531121) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide
PubChem CID11531121
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C21H27N3O2S/c22-21(26)19(12-16-4-2-1-3-5-16)23-20(25)13-17-6-9-24(10-7-17)14-18-8-11-27-15-18/h1-5,8,11,15,17,19H,6-7,9-10,12-14H2,(H2,22,26)(H,23,25)/t19-/m0/s1
InChIKeyQCEAEWGLBVTKKX-IBGZPJMESA-N
XLogP2.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757
N-[(1S)-1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(1-benzylpiperidin-4-yl)acetamide
CID 124752195
(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid
CID 72910352
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 121057584
2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethanol
CID 121200335
N-propan-2-yl-2-[8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide
CID 118742419
1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
CID 71796742
2-(4-benzylpiperazin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7809338
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide?
The IUPAC name of (2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide (CID 11531121) is (2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CCN(Cc2ccsc2)CC1.
What is the InChIKey of (2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide?
The InChIKey is QCEAEWGLBVTKKX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O2S/c22-21(26)19(12-16-4-2-1-3-5-16)23-20(25)13-17-6-9-24(10-7-17)14-18-8-11-27-15-18/h1-5,8,11,15,17,19H,6-7,9-10,12-14H2,(H2,22,26)(H,23,25)/t19-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide?
(2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide has a molecular weight of 385.53 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide is sourced from PubChem (CID 11531121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).