N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide

C17H19N5O5S — CID 53042704

IUPACN-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1)NCC1CCCO1
InChIInChI=1S/C17H19N5O5S/c23-15(20-10-3-4-12-13(6-10)27-9-26-12)16-22-21-14(28-16)8-19-17(24)18-7-11-2-1-5-25-11/h3-4,6,11H,1-2,5,7-9H2,(H,20,23)(H2,18,19,24)
InChIKeyJYKRZIHQNUCDPZ-UHFFFAOYSA-N
MW405.44 g/mol
LogP1.50
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53042704) has the molecular formula C17H19N5O5S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53042704
Molecular FormulaC17H19N5O5S
Molecular Weight405.44 g/mol
Exact Mass405.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1)NCC1CCCO1
InChIInChI=1S/C17H19N5O5S/c23-15(20-10-3-4-12-13(6-10)27-9-26-12)16-22-21-14(28-16)8-19-17(24)18-7-11-2-1-5-25-11/h3-4,6,11H,1-2,5,7-9H2,(H,20,23)(H2,18,19,24)
InChIKeyJYKRZIHQNUCDPZ-UHFFFAOYSA-N
XLogP1.50
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100214
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CID 53099994
N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100203
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-N'-(1,3-benzodioxol-5-yl)-1-N-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973367
N-(1,3-benzodioxol-5-yl)-5-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100204
N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100000
5-ethyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329782
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
5-(2-methylpropyl)-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870153
N-(1,3-benzodioxol-5-yl)-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1077889
5-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320305

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53042704) is N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1)NCC1CCCO1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JYKRZIHQNUCDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5S/c23-15(20-10-3-4-12-13(6-10)27-9-26-12)16-22-21-14(28-16)8-19-17(24)18-7-11-2-1-5-25-11/h3-4,6,11H,1-2,5,7-9H2,(H,20,23)(H2,18,19,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 405.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53042704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).