N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C23H25N5O4S — CID 138560788

IUPACN-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESO=C(Nc1cc(-c2ccc(CNC(=O)N3CCS(=O)(=O)CC3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C23H25N5O4S/c29-22(17-5-6-17)27-20-13-19(18-7-8-24-21(18)26-20)16-3-1-15(2-4-16)14-25-23(30)28-9-11-33(31,32)12-10-28/h1-4,7-8,13,17H,5-6,9-12,14H2,(H,25,30)(H2,24,26,27,29)
InChIKeyJRQBMHVUDUYOEB-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.52
Rot. Bonds5

About N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 138560788) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID138560788
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC NameN-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESO=C(Nc1cc(-c2ccc(CNC(=O)N3CCS(=O)(=O)CC3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C23H25N5O4S/c29-22(17-5-6-17)27-20-13-19(18-7-8-24-21(18)26-20)16-3-1-15(2-4-16)14-25-23(30)28-9-11-33(31,32)12-10-28/h1-4,7-8,13,17H,5-6,9-12,14H2,(H,25,30)(H2,24,26,27,29)
InChIKeyJRQBMHVUDUYOEB-UHFFFAOYSA-N
XLogP2.52
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 138560788) is N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is O=C(Nc1cc(-c2ccc(CNC(=O)N3CCS(=O)(=O)CC3)cc2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is JRQBMHVUDUYOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c29-22(17-5-6-17)27-20-13-19(18-7-8-24-21(18)26-20)16-3-1-15(2-4-16)14-25-23(30)28-9-11-33(31,32)12-10-28/h1-4,7-8,13,17H,5-6,9-12,14H2,(H,25,30)(H2,24,26,27,29).
What are the key properties of N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 138560788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).