N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C18H18FN5OS2 — CID 30861785

IUPACN-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nc(C)c1C
InChIInChI=1S/C18H18FN5OS2/c1-10-11(2)21-18(22-12(10)3)26-9-15-23-24-17(27-15)16(25)20-8-13-4-6-14(19)7-5-13/h4-7H,8-9H2,1-3H3,(H,20,25)
InChIKeyRVBOWPKNPNWBRW-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.61
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30861785) has the molecular formula C18H18FN5OS2 and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID30861785
Molecular FormulaC18H18FN5OS2
Molecular Weight403.51 g/mol
Exact Mass403.09
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nc(C)c1C
InChIInChI=1S/C18H18FN5OS2/c1-10-11(2)21-18(22-12(10)3)26-9-15-23-24-17(27-15)16(25)20-8-13-4-6-14(19)7-5-13/h4-7H,8-9H2,1-3H3,(H,20,25)
InChIKeyRVBOWPKNPNWBRW-UHFFFAOYSA-N
XLogP3.61
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 30861785) is N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1nc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nc(C)c1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RVBOWPKNPNWBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS2/c1-10-11(2)21-18(22-12(10)3)26-9-15-23-24-17(27-15)16(25)20-8-13-4-6-14(19)7-5-13/h4-7H,8-9H2,1-3H3,(H,20,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30861785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).