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

C15H23N3OS — CID 61418715

IUPACN-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide
SMILESCc1c(N)cccc1NC(=O)C(C)N1CCCSCC1
InChIInChI=1S/C15H23N3OS/c1-11-13(16)5-3-6-14(11)17-15(19)12(2)18-7-4-9-20-10-8-18/h3,5-6,12H,4,7-10,16H2,1-2H3,(H,17,19)
InChIKeyYNHWXCACZXMJAO-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.34
Rot. Bonds3

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

N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide (PubChem CID 61418715) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide
PubChem CID61418715
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC NameN-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide
SMILESCc1c(N)cccc1NC(=O)C(C)N1CCCSCC1
InChIInChI=1S/C15H23N3OS/c1-11-13(16)5-3-6-14(11)17-15(19)12(2)18-7-4-9-20-10-8-18/h3,5-6,12H,4,7-10,16H2,1-2H3,(H,17,19)
InChIKeyYNHWXCACZXMJAO-UHFFFAOYSA-N
XLogP2.34
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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-(2-phenylphenyl)-2-(1,4-thiazepan-4-yl)propanamide
CID 42962435
N-(3-amino-2-methylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)propanamide
CID 63002831
N-(3-amino-2-methylphenyl)-2-(3-hydroxy-4-methylpiperidin-1-yl)propanamide
CID 102956099
N-(3-amino-2-methylphenyl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanamide
CID 114797183
N-(3-amino-2-methylphenyl)-2-(2-methylimidazol-1-yl)propanamide
CID 16782472
N-(2-benzylphenyl)-2-thiomorpholin-4-ylpropanamide
CID 71933436
(2S)-N-[2-(propylamino)phenyl]-2-thiomorpholin-4-ylpropanamide
CID 99830009
N-(2-fluoro-4-methylphenyl)-2-thiomorpholin-4-ylpropanamide
CID 86993661
N-(3-amino-2-methylphenyl)-2-[methyl(thiolan-3-yl)amino]propanamide
CID 43296275
N-(2,3-dimethylphenyl)-2-piperazin-1-ylpropanamide
CID 43130569
(2S)-N-[5-(hydroxymethyl)-2-methylphenyl]-2-thiomorpholin-4-ylpropanamide
CID 97249140
N-(3-amino-2-methylphenyl)-2-(diethylamino)propanamide
CID 16779035

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide (CID 61418715) is N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide is Cc1c(N)cccc1NC(=O)C(C)N1CCCSCC1.
What is the InChIKey of N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide?
The InChIKey is YNHWXCACZXMJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-11-13(16)5-3-6-14(11)17-15(19)12(2)18-7-4-9-20-10-8-18/h3,5-6,12H,4,7-10,16H2,1-2H3,(H,17,19).
What are the key properties of N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide?
N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide has a molecular weight of 293.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-2-(1,4-thiazepan-4-yl)propanamide is sourced from PubChem (CID 61418715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).