N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide

C23H27N3O3S — CID 4937998

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-29-18-12-10-17(11-13-18)16-21(27)25-23(30)24-20-9-5-4-8-19(20)22(28)26-14-6-2-3-7-15-26/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H2,24,25,27,30)
InChIKeyLZJWAJDRIIVMBB-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.77
Rot. Bonds5

About N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 4937998) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
PubChem CID4937998
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-29-18-12-10-17(11-13-18)16-21(27)25-23(30)24-20-9-5-4-8-19(20)22(28)26-14-6-2-3-7-15-26/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H2,24,25,27,30)
InChIKeyLZJWAJDRIIVMBB-UHFFFAOYSA-N
XLogP3.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4937041
(E)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 17199308
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040
N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 4936541
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide
CID 54786796
N-[2-(piperidine-1-carbonyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55738403
2-[4-(difluoromethoxy)phenyl]-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 35276883
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833416
2-(4-acetamidophenyl)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 78806404

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide (CID 4937998) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is LZJWAJDRIIVMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-29-18-12-10-17(11-13-18)16-21(27)25-23(30)24-20-9-5-4-8-19(20)22(28)26-14-6-2-3-7-15-26/h4-5,8-13H,2-3,6-7,14-16H2,1H3,(H2,24,25,27,30).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 425.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4937998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).