N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide

C19H20F3N3O2S — CID 156508874

IUPACN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCCSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O2S/c20-19(21,22)13-8-6-12(7-9-13)16(26)23-10-3-11-28-18-24-15-5-2-1-4-14(15)17(27)25-18/h6-9H,1-5,10-11H2,(H,23,26)(H,24,25,27)
InChIKeyJYPHDSFHIAHOHQ-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.58
Rot. Bonds6

About N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide (PubChem CID 156508874) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide
PubChem CID156508874
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCCSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O2S/c20-19(21,22)13-8-6-12(7-9-13)16(26)23-10-3-11-28-18-24-15-5-2-1-4-14(15)17(27)25-18/h6-9H,1-5,10-11H2,(H,23,26)(H,24,25,27)
InChIKeyJYPHDSFHIAHOHQ-UHFFFAOYSA-N
XLogP3.58
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide (CID 156508874) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide is O=C(NCCCSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide?
The InChIKey is JYPHDSFHIAHOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c20-19(21,22)13-8-6-12(7-9-13)16(26)23-10-3-11-28-18-24-15-5-2-1-4-14(15)17(27)25-18/h6-9H,1-5,10-11H2,(H,23,26)(H,24,25,27).
What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide?
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide has a molecular weight of 411.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 156508874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).