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

C20H28N4O3S — CID 68974887

IUPAC4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
SMILESCn1nc(-c2ccc(C(=O)NC(C)(C)CO)cc2)s/c1=N\[C@@H]1CCC[C@@H](O)C1
InChIInChI=1S/C20H28N4O3S/c1-20(2,12-25)22-17(27)13-7-9-14(10-8-13)18-23-24(3)19(28-18)21-15-5-4-6-16(26)11-15/h7-10,15-16,25-26H,4-6,11-12H2,1-3H3,(H,22,27)/b21-19-/t15-,16-/m1/s1
InChIKeyPWGWKROHWAPUFL-VQYLBFNNSA-N
MW404.54 g/mol
LogP1.85
Rot. Bonds5

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

4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (PubChem CID 68974887) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
PubChem CID68974887
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
SMILESCn1nc(-c2ccc(C(=O)NC(C)(C)CO)cc2)s/c1=N\[C@@H]1CCC[C@@H](O)C1
InChIInChI=1S/C20H28N4O3S/c1-20(2,12-25)22-17(27)13-7-9-14(10-8-13)18-23-24(3)19(28-18)21-15-5-4-6-16(26)11-15/h7-10,15-16,25-26H,4-6,11-12H2,1-3H3,(H,22,27)/b21-19-/t15-,16-/m1/s1
InChIKeyPWGWKROHWAPUFL-VQYLBFNNSA-N
XLogP1.85
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
The IUPAC name of 4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (CID 68974887) is 4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide.
What is the SMILES notation for 4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
The canonical SMILES for 4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide is Cn1nc(-c2ccc(C(=O)NC(C)(C)CO)cc2)s/c1=N\[C@@H]1CCC[C@@H](O)C1.
What is the InChIKey of 4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
The InChIKey is PWGWKROHWAPUFL-VQYLBFNNSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-20(2,12-25)22-17(27)13-7-9-14(10-8-13)18-23-24(3)19(28-18)21-15-5-4-6-16(26)11-15/h7-10,15-16,25-26H,4-6,11-12H2,1-3H3,(H,22,27)/b21-19-/t15-,16-/m1/s1.
What are the key properties of 4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?
4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide has a molecular weight of 404.54 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide is sourced from PubChem (CID 68974887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).