1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone

C21H26N2OS — CID 119418191

IUPAC1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCc1ccc(C)c(SCc2cccc(C(=O)N3CCCNCC3)c2)c1
InChIInChI=1S/C21H26N2OS/c1-16-7-8-17(2)20(13-16)25-15-18-5-3-6-19(14-18)21(24)23-11-4-9-22-10-12-23/h3,5-8,13-14,22H,4,9-12,15H2,1-2H3
InChIKeyLOHUJHVLIOBWRP-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.03
Rot. Bonds4

About 1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone

1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone (PubChem CID 119418191) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
PubChem CID119418191
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCc1ccc(C)c(SCc2cccc(C(=O)N3CCCNCC3)c2)c1
InChIInChI=1S/C21H26N2OS/c1-16-7-8-17(2)20(13-16)25-15-18-5-3-6-19(14-18)21(24)23-11-4-9-22-10-12-23/h3,5-8,13-14,22H,4,9-12,15H2,1-2H3
InChIKeyLOHUJHVLIOBWRP-UHFFFAOYSA-N
XLogP4.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 119381254
[3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
CID 119596315
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119416822
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
[3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542667
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
CID 60667458
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119418401
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051
(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416326

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone (CID 119418191) is 1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone is Cc1ccc(C)c(SCc2cccc(C(=O)N3CCCNCC3)c2)c1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
The InChIKey is LOHUJHVLIOBWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16-7-8-17(2)20(13-16)25-15-18-5-3-6-19(14-18)21(24)23-11-4-9-22-10-12-23/h3,5-8,13-14,22H,4,9-12,15H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone?
1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone has a molecular weight of 354.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 119418191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).