5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C11H16ClN3O2S — CID 103966086

IUPAC5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCC1(CO)CCCCC1)c1nnc(Cl)s1
InChIInChI=1S/C11H16ClN3O2S/c12-10-15-14-9(18-10)8(17)13-6-11(7-16)4-2-1-3-5-11/h16H,1-7H2,(H,13,17)
InChIKeyPWNJNNMESHGLTR-UHFFFAOYSA-N
MW289.79 g/mol
LogP1.86
Rot. Bonds4

About 5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 103966086) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is 5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID103966086
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCC1(CO)CCCCC1)c1nnc(Cl)s1
InChIInChI=1S/C11H16ClN3O2S/c12-10-15-14-9(18-10)8(17)13-6-11(7-16)4-2-1-3-5-11/h16H,1-7H2,(H,13,17)
InChIKeyPWNJNNMESHGLTR-UHFFFAOYSA-N
XLogP1.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 103966086) is 5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCC1(CO)CCCCC1)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PWNJNNMESHGLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c12-10-15-14-9(18-10)8(17)13-6-11(7-16)4-2-1-3-5-11/h16H,1-7H2,(H,13,17).
What are the key properties of 5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 289.79 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 103966086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).