N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide

C20H29N3OS — CID 1451637

IUPACN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(C(=O)C(C)C)c1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C20H29N3OS/c1-13(2)12-23(18(24)14(3)4)19-22-21-17(25-19)15-8-10-16(11-9-15)20(5,6)7/h8-11,13-14H,12H2,1-7H3
InChIKeyRRKNGVNHRXDQMN-UHFFFAOYSA-N
MW359.54 g/mol
LogP5.15
Rot. Bonds5

About N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide

N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 1451637) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID1451637
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC NameN-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(C(=O)C(C)C)c1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C20H29N3OS/c1-13(2)12-23(18(24)14(3)4)19-22-21-17(25-19)15-8-10-16(11-9-15)20(5,6)7/h8-11,13-14H,12H2,1-7H3
InChIKeyRRKNGVNHRXDQMN-UHFFFAOYSA-N
XLogP5.15
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide (CID 1451637) is N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide is CC(C)CN(C(=O)C(C)C)c1nnc(-c2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is RRKNGVNHRXDQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-13(2)12-23(18(24)14(3)4)19-22-21-17(25-19)15-8-10-16(11-9-15)20(5,6)7/h8-11,13-14H,12H2,1-7H3.
What are the key properties of N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide?
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 359.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 1451637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).