3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one

C26H32FN3OS — CID 139676498

IUPAC3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCc1nc2c(c(=O)n1CCCCN1CCC(c3csc4cc(F)ccc34)CC1)CCCC2
InChIInChI=1S/C26H32FN3OS/c1-18-28-24-7-3-2-6-22(24)26(31)30(18)13-5-4-12-29-14-10-19(11-15-29)23-17-32-25-16-20(27)8-9-21(23)25/h8-9,16-17,19H,2-7,10-15H2,1H3
InChIKeyFUGGQGPQICKAAD-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.44
Rot. Bonds6

About 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one

3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 139676498) has the molecular formula C26H32FN3OS and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID139676498
Molecular FormulaC26H32FN3OS
Molecular Weight453.63 g/mol
Exact Mass453.23
IUPAC Name3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCc1nc2c(c(=O)n1CCCCN1CCC(c3csc4cc(F)ccc34)CC1)CCCC2
InChIInChI=1S/C26H32FN3OS/c1-18-28-24-7-3-2-6-22(24)26(31)30(18)13-5-4-12-29-14-10-19(11-15-29)23-17-32-25-16-20(27)8-9-21(23)25/h8-9,16-17,19H,2-7,10-15H2,1H3
InChIKeyFUGGQGPQICKAAD-UHFFFAOYSA-N
XLogP5.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 9951544
3-(2-(4-(benzo[b]thiophen-4-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
CID 137650550
US10174011, Example 99
CID 129186541
2-[2-[4-(6-Fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-3,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 44213416
2-methyl-3-[2-(8-methyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9908394
3-[2-[4-(6-Fluoro-1-benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 67698240
5-(1-Benzothiophen-3-yl)-2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 143475026
(4-Fluoro-3-methyl-1-benzothiophen-2-yl)-(2-propan-2-ylimino-1-pyridinyl)methanone
CID 24618931
2-[[4-(4-Fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 43057388
6-[2-[4-(1-Benzothiophen-3-yl)piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 18369144
3-[2-[4-(1-Benzothiophen-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 70167034
3-[2-[4-(1-Benzothiophen-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 70168003

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one (CID 139676498) is 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one is Cc1nc2c(c(=O)n1CCCCN1CCC(c3csc4cc(F)ccc34)CC1)CCCC2.
What is the InChIKey of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is FUGGQGPQICKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3OS/c1-18-28-24-7-3-2-6-22(24)26(31)30(18)13-5-4-12-29-14-10-19(11-15-29)23-17-32-25-16-20(27)8-9-21(23)25/h8-9,16-17,19H,2-7,10-15H2,1H3.
What are the key properties of 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one?
3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 453.63 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]butyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 139676498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).