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

C22H22N4O4S — CID 138560713

IUPACN-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2ccc(C(=O)N3CCS(=O)(=O)CC3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C22H22N4O4S/c27-21(15-3-4-15)25-19-13-18(17-7-8-23-20(17)24-19)14-1-5-16(6-2-14)22(28)26-9-11-31(29,30)12-10-26/h1-2,5-8,13,15H,3-4,9-12H2,(H2,23,24,25,27)
InChIKeyLTPGBPRNZXYEDR-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.45
Rot. Bonds4

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

N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138560713) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138560713
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(-c2ccc(C(=O)N3CCS(=O)(=O)CC3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C22H22N4O4S/c27-21(15-3-4-15)25-19-13-18(17-7-8-23-20(17)24-19)14-1-5-16(6-2-14)22(28)26-9-11-31(29,30)12-10-26/h1-2,5-8,13,15H,3-4,9-12H2,(H2,23,24,25,27)
InChIKeyLTPGBPRNZXYEDR-UHFFFAOYSA-N
XLogP2.45
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138560713) is N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(-c2ccc(C(=O)N3CCS(=O)(=O)CC3)cc2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is LTPGBPRNZXYEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-21(15-3-4-15)25-19-13-18(17-7-8-23-20(17)24-19)14-1-5-16(6-2-14)22(28)26-9-11-31(29,30)12-10-26/h1-2,5-8,13,15H,3-4,9-12H2,(H2,23,24,25,27).
What are the key properties of N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).