N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide

C22H23N3O2S — CID 2264812

IUPACN-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1)c1ccccc1
InChIInChI=1S/C22H23N3O2S/c26-21(18-9-5-2-6-10-18)23-22-25-24-20(28-22)15-27-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,23,25,26)
InChIKeyVPGICQCRCLBUGB-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.42
Rot. Bonds6

About N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2264812) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID2264812
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1)c1ccccc1
InChIInChI=1S/C22H23N3O2S/c26-21(18-9-5-2-6-10-18)23-22-25-24-20(28-22)15-27-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,23,25,26)
InChIKeyVPGICQCRCLBUGB-UHFFFAOYSA-N
XLogP5.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclohexylbenzamide
CID 68739431
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 51054729
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 4005416
2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
CID 46847261
N-[5-(2-phenoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946201
5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 699090
3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402200
2-cyclohexyl-N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 860551
N-(4-cyclohexylphenyl)benzamide
CID 10333838
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 4639228

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 2264812) is N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1)c1ccccc1.
What is the InChIKey of N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VPGICQCRCLBUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-21(18-9-5-2-6-10-18)23-22-25-24-20(28-22)15-27-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,23,25,26).
What are the key properties of N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 393.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2264812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).