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

C23H27N3O3S — CID 17199308

IUPACN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc(C(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C23H27N3O3S/c1-29-20-12-6-17(7-13-20)16-21(27)25-23(30)24-19-10-8-18(9-11-19)22(28)26-14-4-2-3-5-15-26/h6-13H,2-5,14-16H2,1H3,(H2,24,25,27,30)
InChIKeyUOBLKIVKWKFYHC-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.77
Rot. Bonds5

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

N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 17199308) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
PubChem CID17199308
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc(C(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C23H27N3O3S/c1-29-20-12-6-17(7-13-20)16-21(27)25-23(30)24-19-10-8-18(9-11-19)22(28)26-14-4-2-3-5-15-26/h6-13H,2-5,14-16H2,1H3,(H2,24,25,27,30)
InChIKeyUOBLKIVKWKFYHC-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

N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
3-(4-methoxyphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 17148804
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4937998
1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 17300942
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
2-(4-methylphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 6468250
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 54786669
N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide
CID 17196671
N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 17194989
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide
CID 17194244

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide (CID 17199308) is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(=S)Nc2ccc(C(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is UOBLKIVKWKFYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-29-20-12-6-17(7-13-20)16-21(27)25-23(30)24-19-10-8-18(9-11-19)22(28)26-14-4-2-3-5-15-26/h6-13H,2-5,14-16H2,1H3,(H2,24,25,27,30).
What are the key properties of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
N-[[4-(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-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 17199308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).