(3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H18N4O5S — CID 8629319

IUPAC(3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCn1c(SCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)n[nH]c1=O
InChIInChI=1S/C16H18N4O5S/c1-2-7-20-15(23)18-19-16(20)26-9-13(21)17-14(22)12-8-24-10-5-3-4-6-11(10)25-12/h3-6,12H,2,7-9H2,1H3,(H,18,23)(H,17,21,22)/t12-/m0/s1
InChIKeyCZBBWKMBAIRAHF-LBPRGKRZSA-N
MW378.41 g/mol
LogP0.56
Rot. Bonds6

About (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8629319) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8629319
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name(3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCn1c(SCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)n[nH]c1=O
InChIInChI=1S/C16H18N4O5S/c1-2-7-20-15(23)18-19-16(20)26-9-13(21)17-14(22)12-8-24-10-5-3-4-6-11(10)25-12/h3-6,12H,2,7-9H2,1H3,(H,18,23)(H,17,21,22)/t12-/m0/s1
InChIKeyCZBBWKMBAIRAHF-LBPRGKRZSA-N
XLogP0.56
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377002
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377006
(3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41294057
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 51184033
N-(3,3-diphenylpropyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29324382
N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42903209
N-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4020222
(3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2106301
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55357838
N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
N-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377328
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630507

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8629319) is (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCn1c(SCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)n[nH]c1=O.
What is the InChIKey of (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CZBBWKMBAIRAHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-2-7-20-15(23)18-19-16(20)26-9-13(21)17-14(22)12-8-24-10-5-3-4-6-11(10)25-12/h3-6,12H,2,7-9H2,1H3,(H,18,23)(H,17,21,22)/t12-/m0/s1.
What are the key properties of (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8629319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).