2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide

C19H18N6O4S — CID 27136190

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
SMILESO=C(CSc1nnnn1Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N6O4S/c26-17(12-30-19-22-23-24-25(19)11-13-4-2-1-3-5-13)21-18(27)20-14-6-7-15-16(10-14)29-9-8-28-15/h1-7,10H,8-9,11-12H2,(H2,20,21,26,27)
InChIKeyKCKIKORRVAYRMN-UHFFFAOYSA-N
MW426.46 g/mol
LogP1.93
Rot. Bonds6

About 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide

2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide (PubChem CID 27136190) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
PubChem CID27136190
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
SMILESO=C(CSc1nnnn1Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N6O4S/c26-17(12-30-19-22-23-24-25(19)11-13-4-2-1-3-5-13)21-18(27)20-14-6-7-15-16(10-14)29-9-8-28-15/h1-7,10H,8-9,11-12H2,(H2,20,21,26,27)
InChIKeyKCKIKORRVAYRMN-UHFFFAOYSA-N
XLogP1.93
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42106138
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573026
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 27136128
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623241
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27160155
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26374538
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27136248
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2573432
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 2682648
N-[(3,4-dimethylphenyl)carbamoyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 24522419
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4544058
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 16507039

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide (CID 27136190) is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide is O=C(CSc1nnnn1Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The InChIKey is KCKIKORRVAYRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c26-17(12-30-19-22-23-24-25(19)11-13-4-2-1-3-5-13)21-18(27)20-14-6-7-15-16(10-14)29-9-8-28-15/h1-7,10H,8-9,11-12H2,(H2,20,21,26,27).
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide has a molecular weight of 426.46 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide is sourced from PubChem (CID 27136190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).