N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C16H22N4O2S3 — CID 18125705

IUPACN-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(NCCc2cccs2)s1)C(=O)NCC1CCCO1
InChIInChI=1S/C16H22N4O2S3/c1-11(14(21)18-10-12-4-2-8-22-12)24-16-20-19-15(25-16)17-7-6-13-5-3-9-23-13/h3,5,9,11-12H,2,4,6-8,10H2,1H3,(H,17,19)(H,18,21)
InChIKeyFQHVVBUMWKNAAC-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.03
Rot. Bonds9

About N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 18125705) has the molecular formula C16H22N4O2S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID18125705
Molecular FormulaC16H22N4O2S3
Molecular Weight398.58 g/mol
Exact Mass398.09
IUPAC NameN-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(NCCc2cccs2)s1)C(=O)NCC1CCCO1
InChIInChI=1S/C16H22N4O2S3/c1-11(14(21)18-10-12-4-2-8-22-12)24-16-20-19-15(25-16)17-7-6-13-5-3-9-23-13/h3,5,9,11-12H,2,4,6-8,10H2,1H3,(H,17,19)(H,18,21)
InChIKeyFQHVVBUMWKNAAC-UHFFFAOYSA-N
XLogP3.03
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methylpropyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51258901
N-(cyclopropylcarbamoyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46664671
2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17417591
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46639681
N-[(4-chlorophenyl)methyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24562919
N,N-di(propan-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 18125716
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18077758
(2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51926367
(2S)-N-(2-cyanophenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9478225
N-(oxolan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 18078012
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9292590
(2R)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51926375

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 18125705) is N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(NCCc2cccs2)s1)C(=O)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is FQHVVBUMWKNAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S3/c1-11(14(21)18-10-12-4-2-8-22-12)24-16-20-19-15(25-16)17-7-6-13-5-3-9-23-13/h3,5,9,11-12H,2,4,6-8,10H2,1H3,(H,17,19)(H,18,21).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 398.58 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 18125705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).