N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide

C12H17F2N3OS — CID 166179834

IUPACN-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCC1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2N3OS/c1-2-9-10(19-17-16-9)11(18)15-7-8-3-5-12(13,14)6-4-8/h8H,2-7H2,1H3,(H,15,18)
InChIKeyACNSRZQNNQNYAV-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.66
Rot. Bonds4

About N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide

N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide (PubChem CID 166179834) has the molecular formula C12H17F2N3OS and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide
PubChem CID166179834
Molecular FormulaC12H17F2N3OS
Molecular Weight289.35 g/mol
Exact Mass289.11
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCC1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2N3OS/c1-2-9-10(19-17-16-9)11(18)15-7-8-3-5-12(13,14)6-4-8/h8H,2-7H2,1H3,(H,15,18)
InChIKeyACNSRZQNNQNYAV-UHFFFAOYSA-N
XLogP2.66
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide (CID 166179834) is N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCC1CCC(F)(F)CC1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide?
The InChIKey is ACNSRZQNNQNYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3OS/c1-2-9-10(19-17-16-9)11(18)15-7-8-3-5-12(13,14)6-4-8/h8H,2-7H2,1H3,(H,15,18).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide?
N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide has a molecular weight of 289.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-4-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 166179834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).