N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

C20H15N5O4S — CID 146765901

IUPACN-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESO=C(NCc1cnc2ccccn12)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O
InChIInChI=1S/C20H15N5O4S/c26-19(22-12-14-11-21-18-5-1-2-8-24(14)18)13-6-7-17-15(10-13)23-20(27)16-4-3-9-25(16)30(17,28)29/h1-11H,12H2,(H,22,26)(H,23,27)
InChIKeyRQPMPAYMDNUTFB-UHFFFAOYSA-N
MW421.44 g/mol
LogP1.87
Rot. Bonds3

About N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (PubChem CID 146765901) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
PubChem CID146765901
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC NameN-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESO=C(NCc1cnc2ccccn12)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O
InChIInChI=1S/C20H15N5O4S/c26-19(22-12-14-11-21-18-5-1-2-8-24(14)18)13-6-7-17-15(10-13)23-20(27)16-4-3-9-25(16)30(17,28)29/h1-11H,12H2,(H,22,26)(H,23,27)
InChIKeyRQPMPAYMDNUTFB-UHFFFAOYSA-N
XLogP1.87
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The IUPAC name of N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (CID 146765901) is N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.
What is the SMILES notation for N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The canonical SMILES for N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is O=C(NCc1cnc2ccccn12)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O.
What is the InChIKey of N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The InChIKey is RQPMPAYMDNUTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c26-19(22-12-14-11-21-18-5-1-2-8-24(14)18)13-6-7-17-15(10-13)23-20(27)16-4-3-9-25(16)30(17,28)29/h1-11H,12H2,(H,22,26)(H,23,27).
What are the key properties of N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is sourced from PubChem (CID 146765901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).