N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide

C21H33N3O2S — CID 43045241

IUPACN-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C21H33N3O2S/c1-16(2)19(22-20(25)17-7-4-3-5-8-17)21(26)24-12-10-23(11-13-24)15-18-9-6-14-27-18/h6,9,14,16-17,19H,3-5,7-8,10-13,15H2,1-2H3,(H,22,25)
InChIKeyTXUGTWLTYSXFDO-UHFFFAOYSA-N
MW391.58 g/mol
LogP3.11
Rot. Bonds6

About N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide

N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide (PubChem CID 43045241) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
PubChem CID43045241
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC NameN-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C21H33N3O2S/c1-16(2)19(22-20(25)17-7-4-3-5-8-17)21(26)24-12-10-23(11-13-24)15-18-9-6-14-27-18/h6,9,14,16-17,19H,3-5,7-8,10-13,15H2,1-2H3,(H,22,25)
InChIKeyTXUGTWLTYSXFDO-UHFFFAOYSA-N
XLogP3.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide
CID 18135389
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]piperidine-4-carboxamide
CID 29439895
1-[(2S)-2-amino-3-methylbutanoyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide;hydrochloride
CID 119308575
N-propan-2-yl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxamide
CID 91953826
N-[(2R)-1-thiophen-2-ylpropan-2-yl]cyclobutanecarboxamide
CID 51897806
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide (CID 43045241) is N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
The InChIKey is TXUGTWLTYSXFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-16(2)19(22-20(25)17-7-4-3-5-8-17)21(26)24-12-10-23(11-13-24)15-18-9-6-14-27-18/h6,9,14,16-17,19H,3-5,7-8,10-13,15H2,1-2H3,(H,22,25).
What are the key properties of N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide has a molecular weight of 391.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 43045241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).