2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide

C22H27ClN4O3S — CID 3507302

IUPAC2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide
SMILESCOc1cc(NC(=S)N2CCCN(CC(=O)Nc3ccccc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C22H27ClN4O3S/c1-29-19-14-18(20(30-2)13-17(19)23)25-22(31)27-10-6-9-26(11-12-27)15-21(28)24-16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,24,28)(H,25,31)
InChIKeyUAPOJRHNWUCSSR-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.70
Rot. Bonds6

About 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide

2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide (PubChem CID 3507302) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide
PubChem CID3507302
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide
SMILESCOc1cc(NC(=S)N2CCCN(CC(=O)Nc3ccccc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C22H27ClN4O3S/c1-29-19-14-18(20(30-2)13-17(19)23)25-22(31)27-10-6-9-26(11-12-27)15-21(28)24-16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,24,28)(H,25,31)
InChIKeyUAPOJRHNWUCSSR-UHFFFAOYSA-N
XLogP3.70
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.70
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

benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3358743
2-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
CID 31291782
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617573
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 17378547
N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
CID 3456143
N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100571049
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22195344
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 24674491
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195930
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 24566664
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-cyclopentylpiperazin-1-yl)acetamide
CID 34424370

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide (CID 3507302) is 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide is COc1cc(NC(=S)N2CCCN(CC(=O)Nc3ccccc3)CC2)c(OC)cc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide?
The InChIKey is UAPOJRHNWUCSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-29-19-14-18(20(30-2)13-17(19)23)25-22(31)27-10-6-9-26(11-12-27)15-21(28)24-16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,24,28)(H,25,31).
What are the key properties of 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide?
2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide has a molecular weight of 463.00 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide is sourced from PubChem (CID 3507302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).