(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C16H17ClN2O2S — CID 110856426

IUPAC(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3sccc3Cl)CC2)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-21-13-4-2-12(3-5-13)18-7-9-19(10-8-18)16(20)15-14(17)6-11-22-15/h2-6,11H,7-10H2,1H3
InChIKeyVJQDPPGYTWMBQN-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.37
Rot. Bonds3

About (3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 110856426) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID110856426
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3sccc3Cl)CC2)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-21-13-4-2-12(3-5-13)18-7-9-19(10-8-18)16(20)15-14(17)6-11-22-15/h2-6,11H,7-10H2,1H3
InChIKeyVJQDPPGYTWMBQN-UHFFFAOYSA-N
XLogP3.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
CID 55917383
(3,6-dichloro-2-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51148520
(4-ethyl-5-methylthiophen-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 17217172
[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6458420
(3-bromothiophen-2-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 60790381
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856445
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
[4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 4601639
[4-(4-methoxyphenyl)piperazin-1-yl]-(6-methylpyridazin-3-yl)methanone
CID 110705277
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenoxy)phenyl]methanone
CID 25093752

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 110856426) is (3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3sccc3Cl)CC2)cc1.
What is the InChIKey of (3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is VJQDPPGYTWMBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-21-13-4-2-12(3-5-13)18-7-9-19(10-8-18)16(20)15-14(17)6-11-22-15/h2-6,11H,7-10H2,1H3.
What are the key properties of (3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 336.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110856426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).