2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide

C23H29ClN4OS — CID 4983370

IUPAC2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCCN(C(=S)NCc2ccccc2Cl)CC1
InChIInChI=1S/C23H29ClN4OS/c1-17-7-5-8-18(2)22(17)26-21(29)16-27-11-6-12-28(14-13-27)23(30)25-15-19-9-3-4-10-20(19)24/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyFSISDQSTMYXMFY-UHFFFAOYSA-N
MW445.03 g/mol
LogP3.98
Rot. Bonds5

About 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 4983370) has the molecular formula C23H29ClN4OS and a molecular weight of 445.03 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID4983370
Molecular FormulaC23H29ClN4OS
Molecular Weight445.03 g/mol
Exact Mass444.18
IUPAC Name2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCCN(C(=S)NCc2ccccc2Cl)CC1
InChIInChI=1S/C23H29ClN4OS/c1-17-7-5-8-18(2)22(17)26-21(29)16-27-11-6-12-28(14-13-27)23(30)25-15-19-9-3-4-10-20(19)24/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyFSISDQSTMYXMFY-UHFFFAOYSA-N
XLogP3.98
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 53.98
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

(2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 3559790
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
2-[4-[(3-chloro-4-fluorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 74229439
N-(2,6-dimethylphenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9217461
N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
CID 23934915
N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832627
2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 74227491
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021527
2-[[2-(azepan-1-yl)acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8895869
N-(2-chlorophenyl)-2-[4-(2-methoxyethylcarbamothioyl)piperazin-1-yl]acetamide
CID 9214697
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 22194497

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 4983370) is 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCCN(C(=S)NCc2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is FSISDQSTMYXMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4OS/c1-17-7-5-8-18(2)22(17)26-21(29)16-27-11-6-12-28(14-13-27)23(30)25-15-19-9-3-4-10-20(19)24/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 445.03 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 4983370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).