N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide

C15H22ClN3OS — CID 43296286

IUPACN-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide
SMILESCN(CCCC(=O)Nc1cc(Cl)ccc1N)C1CCSC1
InChIInChI=1S/C15H22ClN3OS/c1-19(12-6-8-21-10-12)7-2-3-15(20)18-14-9-11(16)4-5-13(14)17/h4-5,9,12H,2-3,6-8,10,17H2,1H3,(H,18,20)
InChIKeyXCPULSZPMCNFJO-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.08
Rot. Bonds6

About N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide

N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide (PubChem CID 43296286) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide.

Molecular Properties

Compound NameN-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide
PubChem CID43296286
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC NameN-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide
SMILESCN(CCCC(=O)Nc1cc(Cl)ccc1N)C1CCSC1
InChIInChI=1S/C15H22ClN3OS/c1-19(12-6-8-21-10-12)7-2-3-15(20)18-14-9-11(16)4-5-13(14)17/h4-5,9,12H,2-3,6-8,10,17H2,1H3,(H,18,20)
InChIKeyXCPULSZPMCNFJO-UHFFFAOYSA-N
XLogP3.08
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-4-chlorophenyl)-4-[cyclopropyl(methyl)amino]butanamide
CID 43264571
N-(2-amino-5-chlorophenyl)-4-[methyl(propan-2-yl)amino]butanamide
CID 16790772
N-(2-amino-4-methoxyphenyl)-3-[methyl(thiolan-3-yl)amino]propanamide
CID 43296316
N-(2-amino-5-chlorophenyl)-3-[cyclopropylmethyl(methyl)amino]propanamide
CID 54884054
N-(2-amino-5-chlorophenyl)-3-[2-hydroxyethyl(methyl)amino]propanamide
CID 54879333
N-(5-amino-2-methoxyphenyl)-3-[methyl(thiolan-3-yl)amino]propanamide
CID 43296317
N-(2-aminophenyl)-4-[cyclohexyl(methyl)amino]butanamide
CID 16794531
N-(2-amino-5-chlorophenyl)-3-[cyclobutyl(2-hydroxyethyl)amino]propanamide
CID 102860467
N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide
CID 29032604
N-(2-amino-5-chlorophenyl)-4-cyclopentylsulfinylbutanamide
CID 63115237
N-(2-amino-4-methoxyphenyl)-2-[methyl(thiolan-3-yl)amino]acetamide
CID 43296339
N-(2-amino-5-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propanamide
CID 54882013

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide?
The IUPAC name of N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide (CID 43296286) is N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide.
What is the SMILES notation for N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide?
The canonical SMILES for N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide is CN(CCCC(=O)Nc1cc(Cl)ccc1N)C1CCSC1.
What is the InChIKey of N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide?
The InChIKey is XCPULSZPMCNFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3OS/c1-19(12-6-8-21-10-12)7-2-3-15(20)18-14-9-11(16)4-5-13(14)17/h4-5,9,12H,2-3,6-8,10,17H2,1H3,(H,18,20).
What are the key properties of N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide?
N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide has a molecular weight of 327.88 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide is sourced from PubChem (CID 43296286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).