N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide

C13H8F6N4O2S — CID 2804633

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8F6N4O2S/c1-5-9(26-23-22-5)10(24)21-11(25)20-8-3-6(12(14,15)16)2-7(4-8)13(17,18)19/h2-4H,1H3,(H2,20,21,24,25)
InChIKeyDZWXWJSYBXOJLM-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.85
Rot. Bonds2

About N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 2804633) has the molecular formula C13H8F6N4O2S and a molecular weight of 398.29 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide
PubChem CID2804633
Molecular FormulaC13H8F6N4O2S
Molecular Weight398.29 g/mol
Exact Mass398.03
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8F6N4O2S/c1-5-9(26-23-22-5)10(24)21-11(25)20-8-3-6(12(14,15)16)2-7(4-8)13(17,18)19/h2-4H,1H3,(H2,20,21,24,25)
InChIKeyDZWXWJSYBXOJLM-UHFFFAOYSA-N
XLogP3.85
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-hydrazinecarboxamide
CID 1472456
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]thiadiazole-4-carboxamide
CID 2739117
4-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,3-thiadiazole-5-carboxamide
CID 850235
N-[3,5-bis(trifluoromethyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 2804290
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea
CID 2741068
4-methyl-N-[2-(trifluoromethyl)phenyl]-1,2,3-thiadiazole-5-carboxamide
CID 7293419
4-ethyl-N-(3-ethylphenyl)thiadiazole-5-carboxamide
CID 9192445
1-[(4-Methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 56930363
4-methyl-N-[4-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 850828
N-(5-fluoro-2-methylphenyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 850868
N-(3-carbamoylphenyl)-4-ethylthiadiazole-5-carboxamide
CID 39966399
1-{[1-(4-Methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]methyl}-3-[2-(trifluoromethyl)phenyl]urea
CID 49689953

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide (CID 2804633) is N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is DZWXWJSYBXOJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N4O2S/c1-5-9(26-23-22-5)10(24)21-11(25)20-8-3-6(12(14,15)16)2-7(4-8)13(17,18)19/h2-4H,1H3,(H2,20,21,24,25).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 398.29 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 2804633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).