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

C20H19N5O4S — CID 53100203

IUPACN-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccccc1NC(=O)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C20H19N5O4S/c1-2-12-5-3-4-6-14(12)23-20(27)21-10-17-24-25-19(30-17)18(26)22-13-7-8-15-16(9-13)29-11-28-15/h3-9H,2,10-11H2,1H3,(H,22,26)(H2,21,23,27)
InChIKeyXMIHXDMQYJDOGG-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.40
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100203) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100203
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccccc1NC(=O)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C20H19N5O4S/c1-2-12-5-3-4-6-14(12)23-20(27)21-10-17-24-25-19(30-17)18(26)22-13-7-8-15-16(9-13)29-11-28-15/h3-9H,2,10-11H2,1H3,(H,22,26)(H2,21,23,27)
InChIKeyXMIHXDMQYJDOGG-UHFFFAOYSA-N
XLogP3.40
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099994
N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100214
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)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100372
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-ethylphenyl)oxamide
CID 44997748
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
5-[[(5-chloro-2-methylphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100148
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
N-(1,3-benzodioxol-5-yl)-5-ethylthiophene-2-carboxamide
CID 47114542

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53100203) is N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is CCc1ccccc1NC(=O)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XMIHXDMQYJDOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-2-12-5-3-4-6-14(12)23-20(27)21-10-17-24-25-19(30-17)18(26)22-13-7-8-15-16(9-13)29-11-28-15/h3-9H,2,10-11H2,1H3,(H,22,26)(H2,21,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).