3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide

C12H18ClN3OS — CID 129486680

IUPAC3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide
SMILESCN1CCN(C)[C@@H](CNC(=O)c2sccc2Cl)C1
InChIInChI=1S/C12H18ClN3OS/c1-15-4-5-16(2)9(8-15)7-14-12(17)11-10(13)3-6-18-11/h3,6,9H,4-5,7-8H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyXNSAZNOHYWIPCW-VIFPVBQESA-N
MW287.82 g/mol
LogP1.38
Rot. Bonds3

About 3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide

3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 129486680) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide
PubChem CID129486680
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide
SMILESCN1CCN(C)[C@@H](CNC(=O)c2sccc2Cl)C1
InChIInChI=1S/C12H18ClN3OS/c1-15-4-5-16(2)9(8-15)7-14-12(17)11-10(13)3-6-18-11/h3,6,9H,4-5,7-8H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyXNSAZNOHYWIPCW-VIFPVBQESA-N
XLogP1.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63897685
(3-chlorothiophen-2-yl)-(1,4-dimethylpiperazin-2-yl)methanone
CID 107359394
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63884571
2-amino-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63897211
N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide
CID 106133249
3-iodo-N-[(1-methylazetidin-3-yl)methyl]thiophene-2-carboxamide
CID 130783846
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-hydroxy-2-methylbenzamide
CID 82829349
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-hydroxy-3-methylbenzamide
CID 103957035
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104917543
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(methylamino)-1,3-thiazole-5-carboxamide
CID 116666452
3-chloro-N-(4-hydroxybutan-2-yl)thiophene-2-carboxamide
CID 83186616
N-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrazole-4-carboxamide
CID 63897139

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide (CID 129486680) is 3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide is CN1CCN(C)[C@@H](CNC(=O)c2sccc2Cl)C1.
What is the InChIKey of 3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is XNSAZNOHYWIPCW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-15-4-5-16(2)9(8-15)7-14-12(17)11-10(13)3-6-18-11/h3,6,9H,4-5,7-8H2,1-2H3,(H,14,17)/t9-/m0/s1.
What are the key properties of 3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide?
3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 287.82 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 129486680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).