N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C23H16FN5OS3 — CID 35424416

IUPACN-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(CSc2ncnc3cc(-c4ccc(F)cc4)sc23)s1
InChIInChI=1S/C23H16FN5OS3/c24-16-8-6-15(7-9-16)18-10-17-20(32-18)22(27-13-26-17)31-12-19-28-29-23(33-19)21(30)25-11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,25,30)
InChIKeyNCPSEPIPUGKESA-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.57
Rot. Bonds7

About N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 35424416) has the molecular formula C23H16FN5OS3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID35424416
Molecular FormulaC23H16FN5OS3
Molecular Weight493.61 g/mol
Exact Mass493.05
IUPAC NameN-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(CSc2ncnc3cc(-c4ccc(F)cc4)sc23)s1
InChIInChI=1S/C23H16FN5OS3/c24-16-8-6-15(7-9-16)18-10-17-20(32-18)22(27-13-26-17)31-12-19-28-29-23(33-19)21(30)25-11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,25,30)
InChIKeyNCPSEPIPUGKESA-UHFFFAOYSA-N
XLogP5.57
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 17459369
2-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 31395575
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861785
6-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)thieno[3,2-d]pyrimidine
CID 7630827
N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35436211
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 52535728
N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide
CID 7468820
5-[(2,5-difluorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346022
N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 49153601

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 35424416) is N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccccc1)c1nnc(CSc2ncnc3cc(-c4ccc(F)cc4)sc23)s1.
What is the InChIKey of N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NCPSEPIPUGKESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5OS3/c24-16-8-6-15(7-9-16)18-10-17-20(32-18)22(27-13-26-17)31-12-19-28-29-23(33-19)21(30)25-11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,25,30).
What are the key properties of N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 35424416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).