(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone

C21H21ClN2OS — CID 19297279

IUPAC(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)cc1
InChIInChI=1S/C21H21ClN2OS/c1-15-6-8-16(9-7-15)14-23-10-12-24(13-11-23)21(25)20-19(22)17-4-2-3-5-18(17)26-20/h2-9H,10-14H2,1H3
InChIKeyYPIIRPDIESZFLH-UHFFFAOYSA-N
MW384.93 g/mol
LogP4.82
Rot. Bonds3

About (3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19297279) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19297279
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)cc1
InChIInChI=1S/C21H21ClN2OS/c1-15-6-8-16(9-7-15)14-23-10-12-24(13-11-23)21(25)20-19(22)17-4-2-3-5-18(17)26-20/h2-9H,10-14H2,1H3
InChIKeyYPIIRPDIESZFLH-UHFFFAOYSA-N
XLogP4.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
(3-chloro-1-benzothiophen-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17148808
(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331778
(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 166194679
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196652
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 22196767
(3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483189
2-[[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42945200
[4-(3-chlorophenyl)piperazin-1-yl]-[3-[(4-methylphenyl)methyl]-1-benzothiophen-2-yl]methanone
CID 110498424
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 22196754

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19297279) is (3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccc(CN2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)cc1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is YPIIRPDIESZFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-15-6-8-16(9-7-15)14-23-10-12-24(13-11-23)21(25)20-19(22)17-4-2-3-5-18(17)26-20/h2-9H,10-14H2,1H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 384.93 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19297279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).