5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C18H22N4O3S — CID 46320305

IUPAC5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCC1CCCO1
InChIInChI=1S/C18H22N4O3S/c23-15(19-12-14-8-5-11-25-14)9-4-10-16-21-22-18(26-16)17(24)20-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,23)(H,20,24)
InChIKeyDPTKDNDGNNRBES-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.41
Rot. Bonds8

About 5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320305) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320305
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCC1CCCO1
InChIInChI=1S/C18H22N4O3S/c23-15(19-12-14-8-5-11-25-14)9-4-10-16-21-22-18(26-16)17(24)20-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,23)(H,20,24)
InChIKeyDPTKDNDGNNRBES-UHFFFAOYSA-N
XLogP2.41
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320235
5-ethyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329782
5-(2-methylpropyl)-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870153
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 126770625
5-[1-(oxolan-2-ylmethylcarbamoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376033
5-[4-[(3-methylphenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320303
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320349
5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92868180
5-[4-(butan-2-ylamino)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320280
N-(oxolan-2-ylmethyl)-N'-phenyloxamide
CID 3114289
N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53042704
5-[(4-chlorophenoxy)methyl]-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871834

Frequently Asked Questions

What is the IUPAC name of 5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46320305) is 5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCC1CCCO1.
What is the InChIKey of 5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DPTKDNDGNNRBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-15(19-12-14-8-5-11-25-14)9-4-10-16-21-22-18(26-16)17(24)20-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,23)(H,20,24).
What are the key properties of 5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).