N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide

C22H22N4O4S — CID 46329818

IUPACN-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1nnc(C(=O)Nc2cccc(C(=O)NC(C)c3ccc4c(c3)OCCO4)c2)s1
InChIInChI=1S/C22H22N4O4S/c1-3-19-25-26-22(31-19)21(28)24-16-6-4-5-15(11-16)20(27)23-13(2)14-7-8-17-18(12-14)30-10-9-29-17/h4-8,11-13H,3,9-10H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyNJEQHRDQDDWKNU-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.62
Rot. Bonds6

About N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide

N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46329818) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46329818
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1nnc(C(=O)Nc2cccc(C(=O)NC(C)c3ccc4c(c3)OCCO4)c2)s1
InChIInChI=1S/C22H22N4O4S/c1-3-19-25-26-22(31-19)21(28)24-16-6-4-5-15(11-16)20(27)23-13(2)14-7-8-17-18(12-14)30-10-9-29-17/h4-8,11-13H,3,9-10H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyNJEQHRDQDDWKNU-UHFFFAOYSA-N
XLogP3.62
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46329910
5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92875861
5-(2-methylpropyl)-N-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871077
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332367
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 51177608
5-ethyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329782
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
CID 55579514
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332497
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide (CID 46329818) is N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide is CCc1nnc(C(=O)Nc2cccc(C(=O)NC(C)c3ccc4c(c3)OCCO4)c2)s1.
What is the InChIKey of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NJEQHRDQDDWKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-3-19-25-26-22(31-19)21(28)24-16-6-4-5-15(11-16)20(27)23-13(2)14-7-8-17-18(12-14)30-10-9-29-17/h4-8,11-13H,3,9-10H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46329818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).