1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone

C23H25ClN4O2S — CID 143496580

IUPAC1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone
SMILESCN(c1ccncc1)c1ccc(C(=O)N2CCNCC2)cc1.OSc1ccccc1Cl
InChIInChI=1S/C17H20N4O.C6H5ClOS/c1-20(16-6-8-18-9-7-16)15-4-2-14(3-5-15)17(22)21-12-10-19-11-13-21;7-5-3-1-2-4-6(5)9-8/h2-9,19H,10-13H2,1H3;1-4,8H
InChIKeyGLDAWYCAFPKZQU-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.80
Rot. Bonds4

About 1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone

1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone (PubChem CID 143496580) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone
PubChem CID143496580
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone
SMILESCN(c1ccncc1)c1ccc(C(=O)N2CCNCC2)cc1.OSc1ccccc1Cl
InChIInChI=1S/C17H20N4O.C6H5ClOS/c1-20(16-6-8-18-9-7-16)15-4-2-14(3-5-15)17(22)21-12-10-19-11-13-21;7-5-3-1-2-4-6(5)9-8/h2-9,19H,10-13H2,1H3;1-4,8H
InChIKeyGLDAWYCAFPKZQU-UHFFFAOYSA-N
XLogP4.80
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 58899705
N-(2-chloro-4-methylphenyl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 143496573
N-(9H-fluoren-9-yl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 58899819
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
N-(4-acetylphenyl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 58899814
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 58899714
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
N-(2-fluoro-5-methylphenyl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 58899757
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
N-tert-butyl-N-[4-(piperazine-1-carbonyl)phenyl]carbamate
CID 57366155

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of 1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone (CID 143496580) is 1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for 1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for 1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone is CN(c1ccncc1)c1ccc(C(=O)N2CCNCC2)cc1.OSc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone?
The InChIKey is GLDAWYCAFPKZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O.C6H5ClOS/c1-20(16-6-8-18-9-7-16)15-4-2-14(3-5-15)17(22)21-12-10-19-11-13-21;7-5-3-1-2-4-6(5)9-8/h2-9,19H,10-13H2,1H3;1-4,8H.
What are the key properties of 1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone?
1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone has a molecular weight of 457.00 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-hydroxysulfanylbenzene;[4-[methyl(pyridin-4-yl)amino]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 143496580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).