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

C22H20FN5O3S2 — CID 43056288

IUPACN-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCn1c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)nc2ccccc2c1=O
InChIInChI=1S/C22H20FN5O3S2/c1-31-12-4-11-28-21(30)16-5-2-3-6-17(16)25-22(28)32-13-18-26-27-20(33-18)19(29)24-15-9-7-14(23)8-10-15/h2-3,5-10H,4,11-13H2,1H3,(H,24,29)
InChIKeyBAHBVWSFWLKQKD-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.97
Rot. Bonds9

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

N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 43056288) has the molecular formula C22H20FN5O3S2 and a molecular weight of 485.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID43056288
Molecular FormulaC22H20FN5O3S2
Molecular Weight485.57 g/mol
Exact Mass485.10
IUPAC NameN-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCn1c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)nc2ccccc2c1=O
InChIInChI=1S/C22H20FN5O3S2/c1-31-12-4-11-28-21(30)16-5-2-3-6-17(16)25-22(28)32-13-18-26-27-20(33-18)19(29)24-15-9-7-14(23)8-10-15/h2-3,5-10H,4,11-13H2,1H3,(H,24,29)
InChIKeyBAHBVWSFWLKQKD-UHFFFAOYSA-N
XLogP3.97
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-[(3-butyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35427901
N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 43061137
N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46518507
5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55568622
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 32514917
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059664
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35419870

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 43056288) is N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is COCCCn1c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)nc2ccccc2c1=O.
What is the InChIKey of N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BAHBVWSFWLKQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S2/c1-31-12-4-11-28-21(30)16-5-2-3-6-17(16)25-22(28)32-13-18-26-27-20(33-18)19(29)24-15-9-7-14(23)8-10-15/h2-3,5-10H,4,11-13H2,1H3,(H,24,29).
What are the key properties of N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 43056288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).