N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide

C21H29N3O2S — CID 54786796

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide
SMILESO=C(CC1CCCC1)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C21H29N3O2S/c25-19(15-16-9-3-4-10-16)23-21(27)22-18-12-6-5-11-17(18)20(26)24-13-7-1-2-8-14-24/h5-6,11-12,16H,1-4,7-10,13-15H2,(H2,22,23,25,27)
InChIKeyCKJYVRNWUODPNQ-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.10
Rot. Bonds4

About N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide (PubChem CID 54786796) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide
PubChem CID54786796
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide
SMILESO=C(CC1CCCC1)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C21H29N3O2S/c25-19(15-16-9-3-4-10-16)23-21(27)22-18-12-6-5-11-17(18)20(26)24-13-7-1-2-8-14-24/h5-6,11-12,16H,1-4,7-10,13-15H2,(H2,22,23,25,27)
InChIKeyCKJYVRNWUODPNQ-UHFFFAOYSA-N
XLogP4.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 4934499
3-cyclohexyl-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 4934492
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 54786669
2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4937041
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4937998
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
2-cyclopentyl-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 54786425
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119685001
2-[(2-cycloheptylacetyl)amino]benzoic acid
CID 114457097
3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17133828

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide (CID 54786796) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide is O=C(CC1CCCC1)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide?
The InChIKey is CKJYVRNWUODPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c25-19(15-16-9-3-4-10-16)23-21(27)22-18-12-6-5-11-17(18)20(26)24-13-7-1-2-8-14-24/h5-6,11-12,16H,1-4,7-10,13-15H2,(H2,22,23,25,27).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide has a molecular weight of 387.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-cyclopentylacetamide is sourced from PubChem (CID 54786796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).