N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide

C23H35N3O4S — CID 12004841

IUPACN-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide
SMILESCOc1cc(CN(C(=S)NCC(=O)NC2CCCC2)C2CCCC2)cc(OC)c1OC
InChIInChI=1S/C23H35N3O4S/c1-28-19-12-16(13-20(29-2)22(19)30-3)15-26(18-10-6-7-11-18)23(31)24-14-21(27)25-17-8-4-5-9-17/h12-13,17-18H,4-11,14-15H2,1-3H3,(H,24,31)(H,25,27)
InChIKeyVEQVDDPRWKKZQC-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.39
Rot. Bonds9

About N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide

N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide (PubChem CID 12004841) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide
PubChem CID12004841
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC NameN-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide
SMILESCOc1cc(CN(C(=S)NCC(=O)NC2CCCC2)C2CCCC2)cc(OC)c1OC
InChIInChI=1S/C23H35N3O4S/c1-28-19-12-16(13-20(29-2)22(19)30-3)15-26(18-10-6-7-11-18)23(31)24-14-21(27)25-17-8-4-5-9-17/h12-13,17-18H,4-11,14-15H2,1-3H3,(H,24,31)(H,25,27)
InChIKeyVEQVDDPRWKKZQC-UHFFFAOYSA-N
XLogP3.39
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111377344
3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 113095856
N-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexanecarboxamide
CID 113095892
N-cyclopropyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111378001
2-(cyclooctylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8559125
1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 3396984
3-cyclopropyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 113095862
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46454579
[2-(cyclopropylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2365804
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
[2-(cyclopentylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5111073

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide?
The IUPAC name of N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide (CID 12004841) is N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide is COc1cc(CN(C(=S)NCC(=O)NC2CCCC2)C2CCCC2)cc(OC)c1OC.
What is the InChIKey of N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide?
The InChIKey is VEQVDDPRWKKZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-28-19-12-16(13-20(29-2)22(19)30-3)15-26(18-10-6-7-11-18)23(31)24-14-21(27)25-17-8-4-5-9-17/h12-13,17-18H,4-11,14-15H2,1-3H3,(H,24,31)(H,25,27).
What are the key properties of N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide?
N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide has a molecular weight of 449.62 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide is sourced from PubChem (CID 12004841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).