2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide

C18H18FN5OS — CID 16676160

IUPAC2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)cn1
InChIInChI=1S/C18H18FN5OS/c1-18(2,3)16-20-9-12(10-21-16)15(25)22-17-24-23-14(26-17)8-11-5-4-6-13(19)7-11/h4-7,9-10H,8H2,1-3H3,(H,22,24,25)
InChIKeyYQCDAXDDMJUSSZ-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.61
Rot. Bonds4

About 2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide

2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide (PubChem CID 16676160) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide
PubChem CID16676160
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)cn1
InChIInChI=1S/C18H18FN5OS/c1-18(2,3)16-20-9-12(10-21-16)15(25)22-17-24-23-14(26-17)8-11-5-4-6-13(19)7-11/h4-7,9-10H,8H2,1-3H3,(H,22,24,25)
InChIKeyYQCDAXDDMJUSSZ-UHFFFAOYSA-N
XLogP3.61
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 56658165
N-hydroxy-2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide
CID 56678633
2-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 56678634
N-hydroxy-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxamide
CID 56681959
2-(3-fluorophenyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrimidine-5-carboxamide
CID 59805841
4-amino-2-(3-fluorophenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
CID 142609121
2-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 168866608
5-Amino-3-[(2-fluorophenyl)methylimino]-5-[5-fluoro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidin-2-yl]pent-4-en-2-one
CID 173706944
7-amino-6-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168434009
N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 860530
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide
CID 6487652
1-[(4-fluorophenyl)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620840

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide (CID 16676160) is 2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide is CC(C)(C)c1ncc(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)cn1.
What is the InChIKey of 2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is YQCDAXDDMJUSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c1-18(2,3)16-20-9-12(10-21-16)15(25)22-17-24-23-14(26-17)8-11-5-4-6-13(19)7-11/h4-7,9-10H,8H2,1-3H3,(H,22,24,25).
What are the key properties of 2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide?
2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 16676160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).