(3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C20H21N3OS — CID 55483189

IUPAC(3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3cccnc3)CC2)sc2ccccc12
InChIInChI=1S/C20H21N3OS/c1-15-17-6-2-3-7-18(17)25-19(15)20(24)23-11-9-22(10-12-23)14-16-5-4-8-21-13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyUEWPGUDQBRUGEY-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.56
Rot. Bonds3

About (3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

(3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 55483189) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID55483189
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3cccnc3)CC2)sc2ccccc12
InChIInChI=1S/C20H21N3OS/c1-15-17-6-2-3-7-18(17)25-19(15)20(24)23-11-9-22(10-12-23)14-16-5-4-8-21-13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyUEWPGUDQBRUGEY-UHFFFAOYSA-N
XLogP3.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 166194679
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
2-chloro-N-[4-methyl-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
CID 55820854
(3-phenylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134045017
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 8968454
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
(3-methyl-1-benzothiophen-2-yl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 24611549
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134035746
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 55483189) is (3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(Cc3cccnc3)CC2)sc2ccccc12.
What is the InChIKey of (3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is UEWPGUDQBRUGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-15-17-6-2-3-7-18(17)25-19(15)20(24)23-11-9-22(10-12-23)14-16-5-4-8-21-13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
(3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 351.48 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55483189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).