N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide

C18H19N3O3S — CID 1450597

IUPACN-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIInChI=1S/C18H19N3O3S/c1-18(2,3)21-16(22)10-25-17-12(9-19)6-11-7-14-15(8-13(11)20-17)24-5-4-23-14/h6-8H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyBZBACNPWGWYOCN-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.88
Rot. Bonds3

About N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide

N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide (PubChem CID 1450597) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
PubChem CID1450597
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIInChI=1S/C18H19N3O3S/c1-18(2,3)21-16(22)10-25-17-12(9-19)6-11-7-14-15(8-13(11)20-17)24-5-4-23-14/h6-8H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyBZBACNPWGWYOCN-UHFFFAOYSA-N
XLogP2.88
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide (CID 1450597) is N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3.
What is the InChIKey of N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?
The InChIKey is BZBACNPWGWYOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-18(2,3)21-16(22)10-25-17-12(9-19)6-11-7-14-15(8-13(11)20-17)24-5-4-23-14/h6-8H,4-5,10H2,1-3H3,(H,21,22).
What are the key properties of N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 1450597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).