2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide

C18H22N4O3S — CID 9377849

IUPAC2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
SMILESCc1nnc(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)n1C1CC1
InChIInChI=1S/C18H22N4O3S/c1-12-19-20-18(22(12)13-7-8-13)26-11-17(23)21(2)9-14-10-24-15-5-3-4-6-16(15)25-14/h3-6,13-14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyYBFHCIXNXIHHPN-AWEZNQCLSA-N
MW374.47 g/mol
LogP2.31
Rot. Bonds6

About 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide (PubChem CID 9377849) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
PubChem CID9377849
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
SMILESCc1nnc(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)n1C1CC1
InChIInChI=1S/C18H22N4O3S/c1-12-19-20-18(22(12)13-7-8-13)26-11-17(23)21(2)9-14-10-24-15-5-3-4-6-16(15)25-14/h3-6,13-14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyYBFHCIXNXIHHPN-AWEZNQCLSA-N
XLogP2.31
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide with MolForge

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Related Compounds

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 40986463
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18230410
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 39968448
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40718272
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 24573703
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9379601
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 41105405
2-(2,5-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18098542
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134437
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24574199
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18101525

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide (CID 9377849) is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide is Cc1nnc(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
The InChIKey is YBFHCIXNXIHHPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-19-20-18(22(12)13-7-8-13)26-11-17(23)21(2)9-14-10-24-15-5-3-4-6-16(15)25-14/h3-6,13-14H,7-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide has a molecular weight of 374.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 9377849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).