N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide

C26H26N6O4S — CID 71769005

IUPACN-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
SMILESCN(C)C(=O)CCn1c(NC(=O)c2ccc(-c3ccncc3)s2)nc2cc3c(cc21)OC(C)(C)C(=O)N3
InChIInChI=1S/C26H26N6O4S/c1-26(2)24(35)28-17-13-16-18(14-19(17)36-26)32(12-9-22(33)31(3)4)25(29-16)30-23(34)21-6-5-20(37-21)15-7-10-27-11-8-15/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,28,35)(H,29,30,34)
InChIKeyAWNYFSCPKAMZCO-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.00
Rot. Bonds6

About N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide

N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide (PubChem CID 71769005) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
PubChem CID71769005
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC NameN-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
SMILESCN(C)C(=O)CCn1c(NC(=O)c2ccc(-c3ccncc3)s2)nc2cc3c(cc21)OC(C)(C)C(=O)N3
InChIInChI=1S/C26H26N6O4S/c1-26(2)24(35)28-17-13-16-18(14-19(17)36-26)32(12-9-22(33)31(3)4)25(29-16)30-23(34)21-6-5-20(37-21)15-7-10-27-11-8-15/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,28,35)(H,29,30,34)
InChIKeyAWNYFSCPKAMZCO-UHFFFAOYSA-N
XLogP4.00
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
The IUPAC name of N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide (CID 71769005) is N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide is CN(C)C(=O)CCn1c(NC(=O)c2ccc(-c3ccncc3)s2)nc2cc3c(cc21)OC(C)(C)C(=O)N3.
What is the InChIKey of N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
The InChIKey is AWNYFSCPKAMZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S/c1-26(2)24(35)28-17-13-16-18(14-19(17)36-26)32(12-9-22(33)31(3)4)25(29-16)30-23(34)21-6-5-20(37-21)15-7-10-27-11-8-15/h5-8,10-11,13-14H,9,12H2,1-4H3,(H,28,35)(H,29,30,34).
What are the key properties of N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide has a molecular weight of 518.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)-3-oxopropyl]-6,6-dimethyl-7-oxo-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 71769005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).