4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide

C16H20N4O2S — CID 58717447

IUPAC4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H20N4O2S/c1-20-16(18-12-4-2-3-5-13(12)21)23-15(19-20)11-8-6-10(7-9-11)14(17)22/h6-9,12-13,21H,2-5H2,1H3,(H2,17,22)/b18-16-/t12-,13+/m1/s1
InChIKeyOAYFBDCWIKYBAY-BFESSNOMSA-N
MW332.43 g/mol
LogP1.45
Rot. Bonds3

About 4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide

4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 58717447) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID58717447
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H20N4O2S/c1-20-16(18-12-4-2-3-5-13(12)21)23-15(19-20)11-8-6-10(7-9-11)14(17)22/h6-9,12-13,21H,2-5H2,1H3,(H2,17,22)/b18-16-/t12-,13+/m1/s1
InChIKeyOAYFBDCWIKYBAY-BFESSNOMSA-N
XLogP1.45
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide (CID 58717447) is 4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide is Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of 4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is OAYFBDCWIKYBAY-BFESSNOMSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-20-16(18-12-4-2-3-5-13(12)21)23-15(19-20)11-8-6-10(7-9-11)14(17)22/h6-9,12-13,21H,2-5H2,1H3,(H2,17,22)/b18-16-/t12-,13+/m1/s1.
What are the key properties of 4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide?
4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 332.43 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R,2S)-2-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 58717447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).