N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide

C17H28N4OS — CID 97308528

IUPACN-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide
SMILESCSCC[C@H](C)NC(=O)N1CCN([C@@H](C)c2ccccn2)CC1
InChIInChI=1S/C17H28N4OS/c1-14(7-13-23-3)19-17(22)21-11-9-20(10-12-21)15(2)16-6-4-5-8-18-16/h4-6,8,14-15H,7,9-13H2,1-3H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyKCQSEQPZHNKPBN-GJZGRUSLSA-N
MW336.51 g/mol
LogP2.61
Rot. Bonds6

About N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide

N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide (PubChem CID 97308528) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide
PubChem CID97308528
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC NameN-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide
SMILESCSCC[C@H](C)NC(=O)N1CCN([C@@H](C)c2ccccn2)CC1
InChIInChI=1S/C17H28N4OS/c1-14(7-13-23-3)19-17(22)21-11-9-20(10-12-21)15(2)16-6-4-5-8-18-16/h4-6,8,14-15H,7,9-13H2,1-3H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyKCQSEQPZHNKPBN-GJZGRUSLSA-N
XLogP2.61
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-(4-methylsulfanylbutan-2-yl)-4-(1-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 75478310
3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 110480160
N-cyclopent-3-en-1-yl-4-(1-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 75523393
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide
CID 97308542
N-(1-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 113221669
N-[(2S)-1-methylsulfanylpropan-2-yl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 99714160
4-[(1R)-1-pyridin-2-ylethyl]-N-[(1S,2R,4R,5S)-3-tricyclo[3.2.1.02,4]octanyl]piperazine-1-carboxamide
CID 124829259
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(1-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 84600062
3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 65055236
2-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 65055730
4-(1-pyridin-2-ylethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperazine-1-carboxamide
CID 84600185
N-(4-methylsulfanylbutan-2-yl)morpholine-4-carboxamide
CID 115640219

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide?
The IUPAC name of N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide (CID 97308528) is N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide is CSCC[C@H](C)NC(=O)N1CCN([C@@H](C)c2ccccn2)CC1.
What is the InChIKey of N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide?
The InChIKey is KCQSEQPZHNKPBN-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-14(7-13-23-3)19-17(22)21-11-9-20(10-12-21)15(2)16-6-4-5-8-18-16/h4-6,8,14-15H,7,9-13H2,1-3H3,(H,19,22)/t14-,15-/m0/s1.
What are the key properties of N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide?
N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide has a molecular weight of 336.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 97308528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).