N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide

C37H36FN5O4S — CID 46369732

IUPACN,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide
SMILESCCCCCn1c(SC(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)nc2cc(C(=O)Nc3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C37H36FN5O4S/c1-2-3-10-21-43-36(47)30-20-15-27(33(44)41-29-18-16-28(38)17-19-29)22-31(30)42-37(43)48-32(34(45)39-23-25-11-6-4-7-12-25)35(46)40-24-26-13-8-5-9-14-26/h4-9,11-20,22,32H,2-3,10,21,23-24H2,1H3,(H,39,45)(H,40,46)(H,41,44)
InChIKeyGJFISHITONWFDA-UHFFFAOYSA-N
MW665.79 g/mol
LogP6.07
Rot. Bonds14

About N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide

N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide (PubChem CID 46369732) has the molecular formula C37H36FN5O4S and a molecular weight of 665.79 g/mol. Its IUPAC name is N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide
PubChem CID46369732
Molecular FormulaC37H36FN5O4S
Molecular Weight665.79 g/mol
Exact Mass665.25
IUPAC NameN,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide
SMILESCCCCCn1c(SC(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)nc2cc(C(=O)Nc3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C37H36FN5O4S/c1-2-3-10-21-43-36(47)30-20-15-27(33(44)41-29-18-16-28(38)17-19-29)22-31(30)42-37(43)48-32(34(45)39-23-25-11-6-4-7-12-25)35(46)40-24-26-13-8-5-9-14-26/h4-9,11-20,22,32H,2-3,10,21,23-24H2,1H3,(H,39,45)(H,40,46)(H,41,44)
InChIKeyGJFISHITONWFDA-UHFFFAOYSA-N
XLogP6.07
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 46618238
(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577379
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46618069
methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 3493384
N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284343
2-[(2-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)-4-oxo-3-pentylquinazoline-7-carboxamide
CID 4149966
(2R)-N-benzyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674923
(2S)-N-benzyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674922
ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 6616188
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329634
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide?
The IUPAC name of N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide (CID 46369732) is N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide?
The canonical SMILES for N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide is CCCCCn1c(SC(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)nc2cc(C(=O)Nc3ccc(F)cc3)ccc2c1=O.
What is the InChIKey of N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide?
The InChIKey is GJFISHITONWFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O4S/c1-2-3-10-21-43-36(47)30-20-15-27(33(44)41-29-18-16-28(38)17-19-29)22-31(30)42-37(43)48-32(34(45)39-23-25-11-6-4-7-12-25)35(46)40-24-26-13-8-5-9-14-26/h4-9,11-20,22,32H,2-3,10,21,23-24H2,1H3,(H,39,45)(H,40,46)(H,41,44).
What are the key properties of N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide?
N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide has a molecular weight of 665.79 g/mol, XLogP of 6.07, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-2-[7-[(4-fluorophenyl)carbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylpropanediamide is sourced from PubChem (CID 46369732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).