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

C20H17ClFN5OS2 — CID 46539013

IUPAC5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCn1c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)nc2cc(Cl)ccc21
InChIInChI=1S/C20H17ClFN5OS2/c1-2-9-27-16-8-3-12(21)10-15(16)24-20(27)29-11-17-25-26-19(30-17)18(28)23-14-6-4-13(22)5-7-14/h3-8,10H,2,9,11H2,1H3,(H,23,28)
InChIKeyKWFVNVLTQYSWEA-UHFFFAOYSA-N
MW461.98 g/mol
LogP5.63
Rot. Bonds7

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

5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46539013) has the molecular formula C20H17ClFN5OS2 and a molecular weight of 461.98 g/mol. Its IUPAC name is 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46539013
Molecular FormulaC20H17ClFN5OS2
Molecular Weight461.98 g/mol
Exact Mass461.05
IUPAC Name5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCn1c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)nc2cc(Cl)ccc21
InChIInChI=1S/C20H17ClFN5OS2/c1-2-9-27-16-8-3-12(21)10-15(16)24-20(27)29-11-17-25-26-19(30-17)18(28)23-14-6-4-13(22)5-7-14/h3-8,10H,2,9,11H2,1H3,(H,23,28)
InChIKeyKWFVNVLTQYSWEA-UHFFFAOYSA-N
XLogP5.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.98
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55568622
N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 43056288
5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46538994
5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36577501
5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36583151
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7829532
5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46539064
N-(4-fluorophenyl)-5-[(propylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100051
5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33358878
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
N-(3,4-difluorophenyl)-2-(1-propylbenzimidazol-2-yl)sulfanylacetamide
CID 3961652
N-[4-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 33325060

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46539013) is 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCCn1c(SCc2nnc(C(=O)Nc3ccc(F)cc3)s2)nc2cc(Cl)ccc21.
What is the InChIKey of 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KWFVNVLTQYSWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5OS2/c1-2-9-27-16-8-3-12(21)10-15(16)24-20(27)29-11-17-25-26-19(30-17)18(28)23-14-6-4-13(22)5-7-14/h3-8,10H,2,9,11H2,1H3,(H,23,28).
What are the key properties of 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 461.98 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46539013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).