N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

C20H18N6O3S — CID 18592760

IUPACN-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
SMILESCC(=O)NCCNC(=O)c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1
InChIInChI=1S/C20H18N6O3S/c1-12(27)21-9-10-22-17(28)13-7-8-15-16(11-13)24-20-26(18(15)29)25-19(30-20)23-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,21,27)(H,22,28)(H,23,25)
InChIKeyGECKCCZTNPAKKY-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.91
Rot. Bonds6

About N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide (PubChem CID 18592760) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
PubChem CID18592760
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC NameN-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
SMILESCC(=O)NCCNC(=O)c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1
InChIInChI=1S/C20H18N6O3S/c1-12(27)21-9-10-22-17(28)13-7-8-15-16(11-13)24-20-26(18(15)29)25-19(30-20)23-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,21,27)(H,22,28)(H,23,25)
InChIKeyGECKCCZTNPAKKY-UHFFFAOYSA-N
XLogP1.91
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide (CID 18592760) is N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide is CC(=O)NCCNC(=O)c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1.
What is the InChIKey of N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
The InChIKey is GECKCCZTNPAKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-12(27)21-9-10-22-17(28)13-7-8-15-16(11-13)24-20-26(18(15)29)25-19(30-20)23-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,21,27)(H,22,28)(H,23,25).
What are the key properties of N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide?
N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-anilino-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide is sourced from PubChem (CID 18592760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).