N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide

C16H18N4O2S2 — CID 45493521

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C)(C)c1nnc(NC(=O)CCn2sc3ccccc3c2=O)s1
InChIInChI=1S/C16H18N4O2S2/c1-16(2,3)14-18-19-15(23-14)17-12(21)8-9-20-13(22)10-6-4-5-7-11(10)24-20/h4-7H,8-9H2,1-3H3,(H,17,19,21)
InChIKeyKHSFPPWESQJJKU-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.24
Rot. Bonds4

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 45493521) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID45493521
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C)(C)c1nnc(NC(=O)CCn2sc3ccccc3c2=O)s1
InChIInChI=1S/C16H18N4O2S2/c1-16(2,3)14-18-19-15(23-14)17-12(21)8-9-20-13(22)10-6-4-5-7-11(10)24-20/h4-7H,8-9H2,1-3H3,(H,17,19,21)
InChIKeyKHSFPPWESQJJKU-UHFFFAOYSA-N
XLogP3.24
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 45491341
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 45491632
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 55907017
N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 45494796
(3R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 1122478
N'-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N-(2-phenylethyl)butanediamide
CID 2005532
3-amino-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119319888
2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
CID 138578978
N-(2,4-dimethylphenyl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22515047
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9458727
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55907149
(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 68796251

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide (CID 45493521) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide is CC(C)(C)c1nnc(NC(=O)CCn2sc3ccccc3c2=O)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is KHSFPPWESQJJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-16(2,3)14-18-19-15(23-14)17-12(21)8-9-20-13(22)10-6-4-5-7-11(10)24-20/h4-7H,8-9H2,1-3H3,(H,17,19,21).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 362.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 45493521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).