N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

C16H18N4O4S2 — CID 7191252

IUPACN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H18N4O4S2/c1-2-3-13(21)18-15-19-20-16(26-15)25-8-14(22)17-7-10-4-5-11-12(6-10)24-9-23-11/h4-6H,2-3,7-9H2,1H3,(H,17,22)(H,18,19,21)
InChIKeyRMMSOVONEJCELG-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.41
Rot. Bonds8

About N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 7191252) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID7191252
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC NameN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H18N4O4S2/c1-2-3-13(21)18-15-19-20-16(26-15)25-8-14(22)17-7-10-4-5-11-12(6-10)24-9-23-11/h4-6H,2-3,7-9H2,1H3,(H,17,22)(H,18,19,21)
InChIKeyRMMSOVONEJCELG-UHFFFAOYSA-N
XLogP2.41
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 7191252) is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is RMMSOVONEJCELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-2-3-13(21)18-15-19-20-16(26-15)25-8-14(22)17-7-10-4-5-11-12(6-10)24-9-23-11/h4-6H,2-3,7-9H2,1H3,(H,17,22)(H,18,19,21).
What are the key properties of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 394.48 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 7191252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).