N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide

C16H25N3OS — CID 107453563

IUPACN-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide
SMILESCC(C(=O)Nc1ccc(N)cc1)N1CCSC(C)(C)CC1
InChIInChI=1S/C16H25N3OS/c1-12(19-9-8-16(2,3)21-11-10-19)15(20)18-14-6-4-13(17)5-7-14/h4-7,12H,8-11,17H2,1-3H3,(H,18,20)
InChIKeyHCPZQTKXAQXUKR-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.81
Rot. Bonds3

About N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide

N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide (PubChem CID 107453563) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide
PubChem CID107453563
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide
SMILESCC(C(=O)Nc1ccc(N)cc1)N1CCSC(C)(C)CC1
InChIInChI=1S/C16H25N3OS/c1-12(19-9-8-16(2,3)21-11-10-19)15(20)18-14-6-4-13(17)5-7-14/h4-7,12H,8-11,17H2,1-3H3,(H,18,20)
InChIKeyHCPZQTKXAQXUKR-UHFFFAOYSA-N
XLogP2.81
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-2-piperazin-1-ylpropanamide
CID 82224554
2-(4-hydroxy-4-methylpiperidin-1-yl)-N-phenylpropanamide
CID 80702099
1-[1-(4-aminoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 16781124
N-(3-amino-4-fluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)propanamide
CID 81098789
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate
CID 107456494
1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
CID 107456879
N-(4-aminophenyl)-2-(2,5-dimethylpyrrolidin-1-yl)propanamide
CID 63214737
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
N-(4-aminophenyl)-2-(3-methoxypiperidin-1-yl)propanamide
CID 102956363
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-phenylacetohydrazide
CID 107458803
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-ethylphenyl)propanamide;hydrochloride
CID 120771539

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide?
The IUPAC name of N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide (CID 107453563) is N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide.
What is the SMILES notation for N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide?
The canonical SMILES for N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide is CC(C(=O)Nc1ccc(N)cc1)N1CCSC(C)(C)CC1.
What is the InChIKey of N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide?
The InChIKey is HCPZQTKXAQXUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-12(19-9-8-16(2,3)21-11-10-19)15(20)18-14-6-4-13(17)5-7-14/h4-7,12H,8-11,17H2,1-3H3,(H,18,20).
What are the key properties of N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide?
N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide has a molecular weight of 307.46 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide is sourced from PubChem (CID 107453563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).