N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide

C15H23N3OS — CID 61418422

IUPACN-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide
SMILESCc1ccc(N)cc1NC(=O)CCN1CCCSCC1
InChIInChI=1S/C15H23N3OS/c1-12-3-4-13(16)11-14(12)17-15(19)5-7-18-6-2-9-20-10-8-18/h3-4,11H,2,5-10,16H2,1H3,(H,17,19)
InChIKeyKXZMAINSWSTHLG-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.34
Rot. Bonds4

About N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide

N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide (PubChem CID 61418422) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide
PubChem CID61418422
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC NameN-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide
SMILESCc1ccc(N)cc1NC(=O)CCN1CCCSCC1
InChIInChI=1S/C15H23N3OS/c1-12-3-4-13(16)11-14(12)17-15(19)5-7-18-6-2-9-20-10-8-18/h3-4,11H,2,5-10,16H2,1H3,(H,17,19)
InChIKeyKXZMAINSWSTHLG-UHFFFAOYSA-N
XLogP2.34
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.34
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-(5-amino-2-methylphenyl)-3-(4-hydroxy-4-methylpiperidin-1-yl)propanamide
CID 81099067
N-(4-amino-2-methoxyphenyl)-3-thiomorpholin-4-ylpropanamide
CID 28786654
N-(5-amino-2-methylphenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]propanamide
CID 63166537
N-(5-amino-2-methylphenyl)-3-(4-methyl-3-oxopiperazin-1-yl)propanamide
CID 64681109
N-(5-amino-2-methylphenyl)-3-(2-methylpyrrolidin-1-yl)propanamide
CID 54881990
N-(5-amino-2-methylphenyl)-3-(2-oxopyrrolidin-1-yl)propanamide
CID 16794289
N-(5-amino-2-methylphenyl)-3-(2,6-dioxopiperidin-1-yl)propanamide
CID 43447503
N-(3,5-dimethylphenyl)-3-thiomorpholin-4-ylpropanamide
CID 91837660
N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide
CID 63623312
N-(5-amino-2-methylphenyl)-4-(2-methylpiperidin-1-yl)butanamide
CID 16779127
4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 119869979
N-(2-methylphenyl)-3-pyrrolidin-1-ylpropanamide;hydrochloride
CID 2902883

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide (CID 61418422) is N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide is Cc1ccc(N)cc1NC(=O)CCN1CCCSCC1.
What is the InChIKey of N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide?
The InChIKey is KXZMAINSWSTHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12-3-4-13(16)11-14(12)17-15(19)5-7-18-6-2-9-20-10-8-18/h3-4,11H,2,5-10,16H2,1H3,(H,17,19).
What are the key properties of N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide?
N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide has a molecular weight of 293.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-3-(1,4-thiazepan-4-yl)propanamide is sourced from PubChem (CID 61418422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).