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

C17H15N5O5S — CID 53100214

IUPACN-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccco1)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H15N5O5S/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/h1-6H,7-9H2,(H,20,23)(H2,18,19,24)
InChIKeyJBRXBOWYARCAGI-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.11
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100214) has the molecular formula C17H15N5O5S and a molecular weight of 401.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100214
Molecular FormulaC17H15N5O5S
Molecular Weight401.40 g/mol
Exact Mass401.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccco1)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H15N5O5S/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/h1-6H,7-9H2,(H,20,23)(H2,18,19,24)
InChIKeyJBRXBOWYARCAGI-UHFFFAOYSA-N
XLogP2.11
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099994
N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100203
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
N-(1,3-benzodioxol-5-yl)-5-[(oxolan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53042704
N-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)acetamide
CID 110690742
2-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)acetamide
CID 108996348
N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100372
4-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109209418
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)oxamide
CID 3154022
N-[4-(furan-2-ylmethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112981821
5-[4-(furan-2-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320147

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53100214) is N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccco1)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JBRXBOWYARCAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5S/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/h1-6H,7-9H2,(H,20,23)(H2,18,19,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 401.40 g/mol, XLogP of 2.11, 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-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).