(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

C20H18N6O3S — CID 167448842

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESO=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)cc2)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H18N6O3S/c27-20(25-7-9-30(28,29)10-8-25)16-11-15-5-6-26(19(15)21-12-16)17-3-1-14(2-4-17)18-22-13-23-24-18/h1-6,11-13H,7-10H2,(H,22,23,24)
InChIKeyAPQFYZFLPLIDQV-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.68
Rot. Bonds3

About (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (PubChem CID 167448842) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
PubChem CID167448842
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESO=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)cc2)c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H18N6O3S/c27-20(25-7-9-30(28,29)10-8-25)16-11-15-5-6-26(19(15)21-12-16)17-3-1-14(2-4-17)18-22-13-23-24-18/h1-6,11-13H,7-10H2,(H,22,23,24)
InChIKeyAPQFYZFLPLIDQV-UHFFFAOYSA-N
XLogP1.68
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (CID 167448842) is (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is O=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)cc2)c1)N1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
The InChIKey is APQFYZFLPLIDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c27-20(25-7-9-30(28,29)10-8-25)16-11-15-5-6-26(19(15)21-12-16)17-3-1-14(2-4-17)18-22-13-23-24-18/h1-6,11-13H,7-10H2,(H,22,23,24).
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone has a molecular weight of 422.47 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[1-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 167448842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).