(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C14H19ClN2O2S — CID 107226673

IUPAC(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(S)ccc1Cl)N1CCCN(CCO)CC1
InChIInChI=1S/C14H19ClN2O2S/c15-13-3-2-11(20)10-12(13)14(19)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18,20H,1,4-9H2
InChIKeyANOFDNBOOSCPQL-UHFFFAOYSA-N
MW314.84 g/mol
LogP1.77
Rot. Bonds3

About (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107226673) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107226673
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(S)ccc1Cl)N1CCCN(CCO)CC1
InChIInChI=1S/C14H19ClN2O2S/c15-13-3-2-11(20)10-12(13)14(19)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18,20H,1,4-9H2
InChIKeyANOFDNBOOSCPQL-UHFFFAOYSA-N
XLogP1.77
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-5-hydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 106501434
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
(4-bromo-2-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226663
(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308214
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503101
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226292
(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107962375
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107218154
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107226673) is (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(S)ccc1Cl)N1CCCN(CCO)CC1.
What is the InChIKey of (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ANOFDNBOOSCPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c15-13-3-2-11(20)10-12(13)14(19)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18,20H,1,4-9H2.
What are the key properties of (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 314.84 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107226673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).