4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide

C16H25N3OS — CID 75386139

IUPAC4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(SCCN2CCCN(C(N)=O)CC2)cc1C
InChIInChI=1S/C16H25N3OS/c1-13-4-5-15(12-14(13)2)21-11-10-18-6-3-7-19(9-8-18)16(17)20/h4-5,12H,3,6-11H2,1-2H3,(H2,17,20)
InChIKeyZABNLBZKAYENQZ-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.48
Rot. Bonds4

About 4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide

4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide (PubChem CID 75386139) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide
PubChem CID75386139
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(SCCN2CCCN(C(N)=O)CC2)cc1C
InChIInChI=1S/C16H25N3OS/c1-13-4-5-15(12-14(13)2)21-11-10-18-6-3-7-19(9-8-18)16(17)20/h4-5,12H,3,6-11H2,1-2H3,(H2,17,20)
InChIKeyZABNLBZKAYENQZ-UHFFFAOYSA-N
XLogP2.48
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide
CID 55922942
2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55922157
1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907692
2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 79148741
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 91648682
(3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 97006233
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
2-methyl-4-(2-morpholin-4-ylethylsulfanyl)aniline
CID 79148751
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone
CID 145352769
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide (CID 75386139) is 4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide is Cc1ccc(SCCN2CCCN(C(N)=O)CC2)cc1C.
What is the InChIKey of 4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZABNLBZKAYENQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-13-4-5-15(12-14(13)2)21-11-10-18-6-3-7-19(9-8-18)16(17)20/h4-5,12H,3,6-11H2,1-2H3,(H2,17,20).
What are the key properties of 4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide?
4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75386139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).