(1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone

C18H16N6O4S — CID 134190201

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
SMILESO=C(c1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H16N6O4S/c25-18(24-6-8-29(26,27)9-7-24)15-12-4-3-11(10-14(12)28-23-15)20-17-16-13(21-22-17)2-1-5-19-16/h1-5,10H,6-9H2,(H2,20,21,22)
InChIKeyRCWPPUNHSOCHKA-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.71
Rot. Bonds3

About (1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone (PubChem CID 134190201) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
PubChem CID134190201
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
SMILESO=C(c1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H16N6O4S/c25-18(24-6-8-29(26,27)9-7-24)15-12-4-3-11(10-14(12)28-23-15)20-17-16-13(21-22-17)2-1-5-19-16/h1-5,10H,6-9H2,(H2,20,21,22)
InChIKeyRCWPPUNHSOCHKA-UHFFFAOYSA-N
XLogP1.71
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone (CID 134190201) is (1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone is O=C(c1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
The InChIKey is RCWPPUNHSOCHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S/c25-18(24-6-8-29(26,27)9-7-24)15-12-4-3-11(10-14(12)28-23-15)20-17-16-13(21-22-17)2-1-5-19-16/h1-5,10H,6-9H2,(H2,20,21,22).
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone has a molecular weight of 412.43 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone is sourced from PubChem (CID 134190201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).