(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone

C19H20N4OS — CID 166194679

IUPAC(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3cncnc3)CC2)sc2ccccc12
InChIInChI=1S/C19H20N4OS/c1-14-16-4-2-3-5-17(16)25-18(14)19(24)23-8-6-22(7-9-23)12-15-10-20-13-21-11-15/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyQOUAZGXUZVLKAP-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.96
Rot. Bonds3

About (3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone

(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 166194679) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is (3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID166194679
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3cncnc3)CC2)sc2ccccc12
InChIInChI=1S/C19H20N4OS/c1-14-16-4-2-3-5-17(16)25-18(14)19(24)23-8-6-22(7-9-23)12-15-10-20-13-21-11-15/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyQOUAZGXUZVLKAP-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methyl-1-benzothiophen-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483189
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
[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
(3-methyl-1-benzothiophen-2-yl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 24611549
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
N-(2,3-dimethylphenyl)-2-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 17464926
(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 55461375
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
(4-benzylpiperazin-1-yl)-[4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 6617150
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 18204303

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone (CID 166194679) is (3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(Cc3cncnc3)CC2)sc2ccccc12.
What is the InChIKey of (3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is QOUAZGXUZVLKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-14-16-4-2-3-5-17(16)25-18(14)19(24)23-8-6-22(7-9-23)12-15-10-20-13-21-11-15/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of (3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone?
(3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 352.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzothiophen-2-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166194679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).