N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide

C13H19F2N3O2S — CID 154842643

IUPACN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)c1nnc(C(=O)NCC2(O)CCC(F)(F)CC2)s1
InChIInChI=1S/C13H19F2N3O2S/c1-8(2)10-17-18-11(21-10)9(19)16-7-12(20)3-5-13(14,15)6-4-12/h8,20H,3-7H2,1-2H3,(H,16,19)
InChIKeyUPFFPPNTWRBFRZ-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.33
Rot. Bonds4

About N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide

N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 154842643) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
PubChem CID154842643
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC NameN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)c1nnc(C(=O)NCC2(O)CCC(F)(F)CC2)s1
InChIInChI=1S/C13H19F2N3O2S/c1-8(2)10-17-18-11(21-10)9(19)16-7-12(20)3-5-13(14,15)6-4-12/h8,20H,3-7H2,1-2H3,(H,16,19)
InChIKeyUPFFPPNTWRBFRZ-UHFFFAOYSA-N
XLogP2.33
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(1-hydroxycyclopentyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619325
5-(methylamino)-N-[(1-propan-2-ylcyclopropyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 114114579
N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 154842826
4-bromo-N-[(1-hydroxycyclobutyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 111445713
(5R,7S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111365
5-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 105420364
5-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 106100363
2-(1-aminoethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,3-thiazole-4-carboxamide
CID 66389389
5-methyl-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 130703712
N-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 167766652
5-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 115359345
2-bromo-N-[(1-hydroxycyclohexyl)methyl]-6-methylpyridine-3-carboxamide
CID 109476429

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide (CID 154842643) is N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide is CC(C)c1nnc(C(=O)NCC2(O)CCC(F)(F)CC2)s1.
What is the InChIKey of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UPFFPPNTWRBFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c1-8(2)10-17-18-11(21-10)9(19)16-7-12(20)3-5-13(14,15)6-4-12/h8,20H,3-7H2,1-2H3,(H,16,19).
What are the key properties of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide?
N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 154842643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).