N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C17H22N4O2S2 — CID 18101416

IUPACN-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccccc1NC(=O)C(C)Sc1nnc(NC(C)(C)C)s1
InChIInChI=1S/C17H22N4O2S2/c1-10(22)12-8-6-7-9-13(12)18-14(23)11(2)24-16-21-20-15(25-16)19-17(3,4)5/h6-9,11H,1-5H3,(H,18,23)(H,19,20)
InChIKeyGVWBTSXDXXLCTJ-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.07
Rot. Bonds6

About N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 18101416) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID18101416
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC NameN-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccccc1NC(=O)C(C)Sc1nnc(NC(C)(C)C)s1
InChIInChI=1S/C17H22N4O2S2/c1-10(22)12-8-6-7-9-13(12)18-14(23)11(2)24-16-21-20-15(25-16)19-17(3,4)5/h6-9,11H,1-5H3,(H,18,23)(H,19,20)
InChIKeyGVWBTSXDXXLCTJ-UHFFFAOYSA-N
XLogP4.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 41073533
(2R)-N-(2-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972523
N-(2-acetylphenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46646695
(2R)-N-(2-acetylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310418
(2S)-N-(2-acetylphenyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064606
2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 60605149
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 18101301
N-(2-methoxyphenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46626836
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42890055
(2S)-N-[2-(difluoromethoxy)phenyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993580
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9327339

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 18101416) is N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(=O)c1ccccc1NC(=O)C(C)Sc1nnc(NC(C)(C)C)s1.
What is the InChIKey of N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is GVWBTSXDXXLCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-10(22)12-8-6-7-9-13(12)18-14(23)11(2)24-16-21-20-15(25-16)19-17(3,4)5/h6-9,11H,1-5H3,(H,18,23)(H,19,20).
What are the key properties of N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 378.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 18101416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).