2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C21H20ClN3O2S — CID 137167272

IUPAC2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cc(-c2nnc(N(CC3CC3)C(=O)c3ccccc3Cl)s2)cc(C)c1O
InChIInChI=1S/C21H20ClN3O2S/c1-12-9-15(10-13(2)18(12)26)19-23-24-21(28-19)25(11-14-7-8-14)20(27)16-5-3-4-6-17(16)22/h3-6,9-10,14,26H,7-8,11H2,1-2H3
InChIKeyKMCUEAJCBOMVJA-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.24
Rot. Bonds5

About 2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 137167272) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID137167272
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cc(-c2nnc(N(CC3CC3)C(=O)c3ccccc3Cl)s2)cc(C)c1O
InChIInChI=1S/C21H20ClN3O2S/c1-12-9-15(10-13(2)18(12)26)19-23-24-21(28-19)25(11-14-7-8-14)20(27)16-5-3-4-6-17(16)22/h3-6,9-10,14,26H,7-8,11H2,1-2H3
InChIKeyKMCUEAJCBOMVJA-UHFFFAOYSA-N
XLogP5.24
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 137167272) is 2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1cc(-c2nnc(N(CC3CC3)C(=O)c3ccccc3Cl)s2)cc(C)c1O.
What is the InChIKey of 2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KMCUEAJCBOMVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-12-9-15(10-13(2)18(12)26)19-23-24-21(28-19)25(11-14-7-8-14)20(27)16-5-3-4-6-17(16)22/h3-6,9-10,14,26H,7-8,11H2,1-2H3.
What are the key properties of 2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 413.93 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclopropylmethyl)-N-[5-(4-hydroxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 137167272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).