N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide

C19H22N4O3S2 — CID 24630370

IUPACN-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(C(=O)CSc2nnc(N(C(C)=O)C3CC3)s2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-11(20-12(2)24)14-4-6-15(7-5-14)17(26)10-27-19-22-21-18(28-19)23(13(3)25)16-8-9-16/h4-7,11,16H,8-10H2,1-3H3,(H,20,24)
InChIKeyQOKBSJUSAHNQIK-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.23
Rot. Bonds8

About N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide

N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide (PubChem CID 24630370) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
PubChem CID24630370
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC NameN-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(C(=O)CSc2nnc(N(C(C)=O)C3CC3)s2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-11(20-12(2)24)14-4-6-15(7-5-14)17(26)10-27-19-22-21-18(28-19)23(13(3)25)16-8-9-16/h4-7,11,16H,8-10H2,1-3H3,(H,20,24)
InChIKeyQOKBSJUSAHNQIK-UHFFFAOYSA-N
XLogP3.23
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-[5-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 24630360
N-[(1S)-1-[4-[2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 9380271
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 46516062
N-cyclopropyl-N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47142058
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 33043227
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide
CID 32669466
N-[1-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24522380
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 87019361
N-cyclopropyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783287
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 33042952
N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47019626
N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 9325831

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide (CID 24630370) is N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(C(=O)CSc2nnc(N(C(C)=O)C3CC3)s2)cc1.
What is the InChIKey of N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The InChIKey is QOKBSJUSAHNQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-11(20-12(2)24)14-4-6-15(7-5-14)17(26)10-27-19-22-21-18(28-19)23(13(3)25)16-8-9-16/h4-7,11,16H,8-10H2,1-3H3,(H,20,24).
What are the key properties of N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide has a molecular weight of 418.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 24630370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).