N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide

C16H16N4O4S — CID 43040945

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
SMILESO=C(CSc1nccn1C1CC1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N4O4S/c21-14(8-25-16-17-5-6-20(16)11-2-3-11)19-15(22)18-10-1-4-12-13(7-10)24-9-23-12/h1,4-7,11H,2-3,8-9H2,(H2,18,19,21,22)
InChIKeyJNUUZRDJYDCMHC-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.39
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide (PubChem CID 43040945) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
PubChem CID43040945
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
SMILESO=C(CSc1nccn1C1CC1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N4O4S/c21-14(8-25-16-17-5-6-20(16)11-2-3-11)19-15(22)18-10-1-4-12-13(7-10)24-9-23-12/h1,4-7,11H,2-3,8-9H2,(H2,18,19,21,22)
InChIKeyJNUUZRDJYDCMHC-UHFFFAOYSA-N
XLogP2.39
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 33077261
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 42930954
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
CID 167963546
N-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151096
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 16587926
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55443695
N-(4-bromophenyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 47137410
N-(1,3-benzodioxol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 9204376
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 17435516
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27270438
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27766294
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18099854

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide (CID 43040945) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide is O=C(CSc1nccn1C1CC1)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide?
The InChIKey is JNUUZRDJYDCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c21-14(8-25-16-17-5-6-20(16)11-2-3-11)19-15(22)18-10-1-4-12-13(7-10)24-9-23-12/h1,4-7,11H,2-3,8-9H2,(H2,18,19,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide has a molecular weight of 360.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 43040945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).