1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide

C17H19N5O4S — CID 90512678

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide
SMILESCn1cnnc1SCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H19N5O4S/c1-21-9-19-20-17(21)27-5-4-18-15(23)12-7-22(8-12)16(24)11-2-3-13-14(6-11)26-10-25-13/h2-3,6,9,12H,4-5,7-8,10H2,1H3,(H,18,23)
InChIKeyJVVRWGSBDNDNCC-UHFFFAOYSA-N
MW389.44 g/mol
LogP0.52
Rot. Bonds6

About 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide (PubChem CID 90512678) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide
PubChem CID90512678
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide
SMILESCn1cnnc1SCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H19N5O4S/c1-21-9-19-20-17(21)27-5-4-18-15(23)12-7-22(8-12)16(24)11-2-3-13-14(6-11)26-10-25-13/h2-3,6,9,12H,4-5,7-8,10H2,1H3,(H,18,23)
InChIKeyJVVRWGSBDNDNCC-UHFFFAOYSA-N
XLogP0.52
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide
CID 75118908
1-(1,3-benzodioxole-5-carbonyl)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]azetidine-3-carboxamide
CID 90512954
1-(1,3-benzodioxole-5-carbonyl)-N-(3-phenylpropyl)azetidine-3-carboxamide
CID 90512779
1-(1,3-benzodioxole-5-carbonyl)-N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
CID 90512937
1-(1,3-benzodioxole-5-carbonyl)-N-(cyclohexylmethyl)azetidine-3-carboxamide
CID 90512909
(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97151656
1-(1,3-benzodioxole-5-carbonyl)-N-(4-carbamoylphenyl)azetidine-3-carboxamide
CID 90512981
1-(1,3-benzodioxole-5-carbonyl)-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90512866
1-(1,3-benzodioxole-5-carbonyl)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]azetidine-3-carboxamide
CID 71785385
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 90512780
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39969915

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide (CID 90512678) is 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide is Cn1cnnc1SCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide?
The InChIKey is JVVRWGSBDNDNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-21-9-19-20-17(21)27-5-4-18-15(23)12-7-22(8-12)16(24)11-2-3-13-14(6-11)26-10-25-13/h2-3,6,9,12H,4-5,7-8,10H2,1H3,(H,18,23).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide has a molecular weight of 389.44 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 90512678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).