N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

C21H28FN3O2S — CID 73218413

IUPACN-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)C2CCC(C(=O)NCc3ccc(F)cc3)CC2NC1=S
InChIInChI=1S/C21H28FN3O2S/c1-2-3-4-11-25-20(27)17-10-7-15(12-18(17)24-21(25)28)19(26)23-13-14-5-8-16(22)9-6-14/h5-6,8-9,15,17-18H,2-4,7,10-13H2,1H3,(H,23,26)(H,24,28)
InChIKeyQZYWIVQQSQUKDK-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.13
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (PubChem CID 73218413) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
PubChem CID73218413
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC NameN-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)C2CCC(C(=O)NCc3ccc(F)cc3)CC2NC1=S
InChIInChI=1S/C21H28FN3O2S/c1-2-3-4-11-25-20(27)17-10-7-15(12-18(17)24-21(25)28)19(26)23-13-14-5-8-16(22)9-6-14/h5-6,8-9,15,17-18H,2-4,7,10-13H2,1H3,(H,23,26)(H,24,28)
InChIKeyQZYWIVQQSQUKDK-UHFFFAOYSA-N
XLogP3.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-butyl-4-N-[(4-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109145063
N,3-bis(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78314116
3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
N-[2-(1H-indol-3-yl)ethyl]-2,4-dioxo-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 156591480
4-ethyl-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 123258530
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824592
3-amino-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119675799
3-amino-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 55146737
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 75118269
4-N,4-N-diethyl-1-N-[(4-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148420
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (CID 73218413) is N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is CCCCCN1C(=O)C2CCC(C(=O)NCc3ccc(F)cc3)CC2NC1=S.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The InChIKey is QZYWIVQQSQUKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-2-3-4-11-25-20(27)17-10-7-15(12-18(17)24-21(25)28)19(26)23-13-14-5-8-16(22)9-6-14/h5-6,8-9,15,17-18H,2-4,7,10-13H2,1H3,(H,23,26)(H,24,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 73218413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).