N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C23H22FN5O3S2 — CID 43061137

IUPACN-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCC(C)n1c(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nc2ccccc2c1=O
InChIInChI=1S/C23H22FN5O3S2/c1-14(12-32-2)29-22(31)17-5-3-4-6-18(17)26-23(29)33-13-19-27-28-21(34-19)20(30)25-11-15-7-9-16(24)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,25,30)
InChIKeyPSWSPMMXYOYUJM-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.82
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 43061137) has the molecular formula C23H22FN5O3S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID43061137
Molecular FormulaC23H22FN5O3S2
Molecular Weight499.59 g/mol
Exact Mass499.11
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCC(C)n1c(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nc2ccccc2c1=O
InChIInChI=1S/C23H22FN5O3S2/c1-14(12-32-2)29-22(31)17-5-3-4-6-18(17)26-23(29)33-13-19-27-28-21(34-19)20(30)25-11-15-7-9-16(24)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,25,30)
InChIKeyPSWSPMMXYOYUJM-UHFFFAOYSA-N
XLogP3.82
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087998
5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593876
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 43056288
5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593875
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2371958
5-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861536
N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35419870
N-benzyl-5-[(3-butyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35427901
2-[(2-fluorophenyl)methylsulfanyl]-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 42964052
2-[(4-chlorophenyl)methylsulfanyl]-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2521731
N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46518507

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 43061137) is N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is COCC(C)n1c(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nc2ccccc2c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PSWSPMMXYOYUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S2/c1-14(12-32-2)29-22(31)17-5-3-4-6-18(17)26-23(29)33-13-19-27-28-21(34-19)20(30)25-11-15-7-9-16(24)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,25,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 43061137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).