N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide

C16H21N5O2S — CID 95761364

IUPACN-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CCC[C@H](n2cncn2)C1)c1cccs1
InChIInChI=1S/C16H21N5O2S/c1-12(22)19-14(15-5-3-7-24-15)8-16(23)20-6-2-4-13(9-20)21-11-17-10-18-21/h3,5,7,10-11,13-14H,2,4,6,8-9H2,1H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyJIIREQSCXPOJLN-KBPBESRZSA-N
MW347.44 g/mol
LogP1.77
Rot. Bonds5

About N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide

N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide (PubChem CID 95761364) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide
PubChem CID95761364
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC NameN-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CCC[C@H](n2cncn2)C1)c1cccs1
InChIInChI=1S/C16H21N5O2S/c1-12(22)19-14(15-5-3-7-24-15)8-16(23)20-6-2-4-13(9-20)21-11-17-10-18-21/h3,5,7,10-11,13-14H,2,4,6,8-9H2,1H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyJIIREQSCXPOJLN-KBPBESRZSA-N
XLogP1.77
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 43422177
(2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95776589
N-[(1S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 34729697
N-[(1S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 94017783
N-[(1R)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 95124338
N-[3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 46575997
N-(3-morpholin-4-yl-3-oxo-1-thiophen-2-ylpropyl)acetamide
CID 47017273
N-[(1S)-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 95569624
2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 129370373
2-(2-propan-2-yloxyphenyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736686
benzyl N-[2-oxo-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethyl]carbamate
CID 95338572
2-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736565

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide?
The IUPAC name of N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide (CID 95761364) is N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide.
What is the SMILES notation for N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide?
The canonical SMILES for N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide is CC(=O)N[C@@H](CC(=O)N1CCC[C@H](n2cncn2)C1)c1cccs1.
What is the InChIKey of N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide?
The InChIKey is JIIREQSCXPOJLN-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-12(22)19-14(15-5-3-7-24-15)8-16(23)20-6-2-4-13(9-20)21-11-17-10-18-21/h3,5,7,10-11,13-14H,2,4,6,8-9H2,1H3,(H,19,22)/t13-,14-/m0/s1.
What are the key properties of N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide?
N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide has a molecular weight of 347.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 95761364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).