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

C23H27N3O4S — CID 1451728

IUPAC2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(-c2nnc(N(CC(C)C)C(=O)c3ccccc3C)s2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O4S/c1-14(2)13-26(22(27)17-10-8-7-9-15(17)3)23-25-24-21(31-23)16-11-18(28-4)20(30-6)19(12-16)29-5/h7-12,14H,13H2,1-6H3
InChIKeyRRCZYYYYTPZJNF-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.84
Rot. Bonds8

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

2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1451728) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1451728
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(-c2nnc(N(CC(C)C)C(=O)c3ccccc3C)s2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O4S/c1-14(2)13-26(22(27)17-10-8-7-9-15(17)3)23-25-24-21(31-23)16-11-18(28-4)20(30-6)19(12-16)29-5/h7-12,14H,13H2,1-6H3
InChIKeyRRCZYYYYTPZJNF-UHFFFAOYSA-N
XLogP4.84
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1451728) is 2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(-c2nnc(N(CC(C)C)C(=O)c3ccccc3C)s2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RRCZYYYYTPZJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-14(2)13-26(22(27)17-10-8-7-9-15(17)3)23-25-24-21(31-23)16-11-18(28-4)20(30-6)19(12-16)29-5/h7-12,14H,13H2,1-6H3.
What are the key properties of 2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 441.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpropyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1451728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).