(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one

C14H22ClN3OS — CID 79013048

IUPAC(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C14H22ClN3OS/c1-10(2)13(16)14(19)18-7-5-17(6-8-18)9-11-3-4-12(15)20-11/h3-4,10,13H,5-9,16H2,1-2H3/t13-/m1/s1
InChIKeyGRMAYEIUYLTIQC-CYBMUJFWSA-N
MW315.87 g/mol
LogP2.03
Rot. Bonds4

About (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one

(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 79013048) has the molecular formula C14H22ClN3OS and a molecular weight of 315.87 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID79013048
Molecular FormulaC14H22ClN3OS
Molecular Weight315.87 g/mol
Exact Mass315.12
IUPAC Name(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C14H22ClN3OS/c1-10(2)13(16)14(19)18-7-5-17(6-8-18)9-11-3-4-12(15)20-11/h3-4,10,13H,5-9,16H2,1-2H3/t13-/m1/s1
InChIKeyGRMAYEIUYLTIQC-CYBMUJFWSA-N
XLogP2.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]pentan-1-one
CID 103813295
5-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 104684302
2-(aminomethyl)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 65230256
2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 62854509
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methoxypropan-1-one
CID 106111928
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797093
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-hydroxypentan-1-one
CID 79204548
(2R)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 94020478
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
N-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55359549
benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 18114923

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 79013048) is (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](N)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is GRMAYEIUYLTIQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22ClN3OS/c1-10(2)13(16)14(19)18-7-5-17(6-8-18)9-11-3-4-12(15)20-11/h3-4,10,13H,5-9,16H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 315.87 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 79013048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).