N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide

C19H22N4O4S — CID 43814732

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide
SMILESO=C(CN(C(=O)c1csnn1)C1CCCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N4O4S/c24-18(20-9-13-6-7-16-17(8-13)27-12-26-16)10-23(14-4-2-1-3-5-14)19(25)15-11-28-22-21-15/h6-8,11,14H,1-5,9-10,12H2,(H,20,24)
InChIKeyBYQYJCIXFRVRRO-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.36
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide (PubChem CID 43814732) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide
PubChem CID43814732
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide
SMILESO=C(CN(C(=O)c1csnn1)C1CCCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N4O4S/c24-18(20-9-13-6-7-16-17(8-13)27-12-26-16)10-23(14-4-2-1-3-5-14)19(25)15-11-28-22-21-15/h6-8,11,14H,1-5,9-10,12H2,(H,20,24)
InChIKeyBYQYJCIXFRVRRO-UHFFFAOYSA-N
XLogP2.36
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]thiadiazole-4-carboxamide
CID 24792388
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957
N-(1,3-benzodioxol-5-ylmethyl)-2-[cyclopentyl(2-morpholin-4-ylethyl)amino]acetamide
CID 71906407
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanamide
CID 42511259
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902
2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 8583734
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide
CID 3669246
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclohexylphenoxy)acetamide
CID 1128081
N-(2-amino-2-oxoethyl)-2-(1,3-benzodioxol-5-yl)-N-cyclopentylacetamide
CID 56798331
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21373823
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120630863

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide (CID 43814732) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide is O=C(CN(C(=O)c1csnn1)C1CCCCC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide?
The InChIKey is BYQYJCIXFRVRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c24-18(20-9-13-6-7-16-17(8-13)27-12-26-16)10-23(14-4-2-1-3-5-14)19(25)15-11-28-22-21-15/h6-8,11,14H,1-5,9-10,12H2,(H,20,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-cyclohexylthiadiazole-4-carboxamide is sourced from PubChem (CID 43814732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).