[5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C21H22ClN5O2S — CID 51132687

IUPAC[5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cnc(Sc3nccn3C)c(Cl)c2)CC1
InChIInChI=1S/C21H22ClN5O2S/c1-25-8-7-23-21(25)30-19-16(22)13-15(14-24-19)20(28)27-11-9-26(10-12-27)17-5-3-4-6-18(17)29-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyXWIHHVMFFUNMGI-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.59
Rot. Bonds5

About [5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 51132687) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is [5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID51132687
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name[5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cnc(Sc3nccn3C)c(Cl)c2)CC1
InChIInChI=1S/C21H22ClN5O2S/c1-25-8-7-23-21(25)30-19-16(22)13-15(14-24-19)20(28)27-11-9-26(10-12-27)17-5-3-4-6-18(17)29-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyXWIHHVMFFUNMGI-UHFFFAOYSA-N
XLogP3.59
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132
5-chloro-N-ethoxy-6-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboxamide
CID 51106306
(5-hydroxy-3-pyridinyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110854337
(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 18848584
[4-(2-methoxyphenyl)piperazin-1-yl]-([1,2,5]thiadiazolo[3,4-b]pyridin-6-yl)methanone
CID 91948945
[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249260
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
[4-(2-chlorophenyl)piperazin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 131929401
[5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 56584932
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2207423
(3,4-dihydroxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 113199237
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 51132687) is [5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cnc(Sc3nccn3C)c(Cl)c2)CC1.
What is the InChIKey of [5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is XWIHHVMFFUNMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-25-8-7-23-21(25)30-19-16(22)13-15(14-24-19)20(28)27-11-9-26(10-12-27)17-5-3-4-6-18(17)29-2/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 443.96 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51132687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).