1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone

C21H26N2O2S — CID 122570045

IUPAC1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(CSCCO)cc2)cc1)N1CCCNCC1
InChIInChI=1S/C21H26N2O2S/c24-14-15-26-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21(25)23-12-1-10-22-11-13-23/h2-9,22,24H,1,10-16H2
InChIKeyBVWBCRKAOLUQIP-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.01
Rot. Bonds6

About 1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone

1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone (PubChem CID 122570045) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone
PubChem CID122570045
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(CSCCO)cc2)cc1)N1CCCNCC1
InChIInChI=1S/C21H26N2O2S/c24-14-15-26-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21(25)23-12-1-10-22-11-13-23/h2-9,22,24H,1,10-16H2
InChIKeyBVWBCRKAOLUQIP-UHFFFAOYSA-N
XLogP3.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoropiperidin-1-yl)-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone
CID 122557278
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119418401
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile
CID 82179229
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
[4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
CID 10603303
azetidin-1-yl-[4-(1,4-diazepan-1-yl)phenyl]methanone
CID 69365668
1,4-diazepan-1-yl(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 119414334
[4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
CID 10697922
[4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110900088
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone (CID 122570045) is 1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone is O=C(c1ccc(-c2ccc(CSCCO)cc2)cc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone?
The InChIKey is BVWBCRKAOLUQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c24-14-15-26-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21(25)23-12-1-10-22-11-13-23/h2-9,22,24H,1,10-16H2.
What are the key properties of 1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone?
1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone has a molecular weight of 370.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[4-[4-(2-hydroxyethylsulfanylmethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 122570045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).