2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C17H16N4O3S2 — CID 7151099

IUPAC2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2nccn2Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N4O3S2/c1-11-8-25-16(19-11)20-15(22)9-26-17-18-4-5-21(17)7-12-2-3-13-14(6-12)24-10-23-13/h2-6,8H,7,9-10H2,1H3,(H,19,20,22)
InChIKeyKTLXWECPRUVSQU-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.16
Rot. Bonds6

About 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 7151099) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID7151099
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2nccn2Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N4O3S2/c1-11-8-25-16(19-11)20-15(22)9-26-17-18-4-5-21(17)7-12-2-3-13-14(6-12)24-10-23-13/h2-6,8H,7,9-10H2,1H3,(H,19,20,22)
InChIKeyKTLXWECPRUVSQU-UHFFFAOYSA-N
XLogP3.16
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 7151099) is 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CSc2nccn2Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is KTLXWECPRUVSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-11-8-25-16(19-11)20-15(22)9-26-17-18-4-5-21(17)7-12-2-3-13-14(6-12)24-10-23-13/h2-6,8H,7,9-10H2,1H3,(H,19,20,22).
What are the key properties of 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 388.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 7151099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).