N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C24H24N6O4S — CID 170678127

IUPACN-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2nc3cc(N4CCS(=O)(=O)CC4)ccc3o2)c2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C24H24N6O4S/c1-25-22-17-12-26-21(29-23(31)14-2-3-14)11-16(17)18(13-27-22)24-28-19-10-15(4-5-20(19)34-24)30-6-8-35(32,33)9-7-30/h4-5,10-14H,2-3,6-9H2,1H3,(H,25,27)(H,26,29,31)
InChIKeySTKBTACUJGXURV-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.06
Rot. Bonds5

About N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 170678127) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
PubChem CID170678127
Molecular FormulaC24H24N6O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC NameN-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2nc3cc(N4CCS(=O)(=O)CC4)ccc3o2)c2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C24H24N6O4S/c1-25-22-17-12-26-21(29-23(31)14-2-3-14)11-16(17)18(13-27-22)24-28-19-10-15(4-5-20(19)34-24)30-6-8-35(32,33)9-7-30/h4-5,10-14H,2-3,6-9H2,1H3,(H,25,27)(H,26,29,31)
InChIKeySTKBTACUJGXURV-UHFFFAOYSA-N
XLogP3.06
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 170678127) is N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(-c2nc3cc(N4CCS(=O)(=O)CC4)ccc3o2)c2cc(NC(=O)C3CC3)ncc12.
What is the InChIKey of N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The InChIKey is STKBTACUJGXURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-25-22-17-12-26-21(29-23(31)14-2-3-14)11-16(17)18(13-27-22)24-28-19-10-15(4-5-20(19)34-24)30-6-8-35(32,33)9-7-30/h4-5,10-14H,2-3,6-9H2,1H3,(H,25,27)(H,26,29,31).
What are the key properties of N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 492.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170678127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).