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

C21H25N5O4S — CID 138560678

IUPACN-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(C2=CCN(C(=O)N3CCS(=O)(=O)CC3)CC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C21H25N5O4S/c27-20(15-1-2-15)24-18-13-17(16-3-6-22-19(16)23-18)14-4-7-25(8-5-14)21(28)26-9-11-31(29,30)12-10-26/h3-4,6,13,15H,1-2,5,7-12H2,(H2,22,23,24,27)
InChIKeyJWDMQIMTYMJDQQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.85
Rot. Bonds3

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

N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138560678) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138560678
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(C2=CCN(C(=O)N3CCS(=O)(=O)CC3)CC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C21H25N5O4S/c27-20(15-1-2-15)24-18-13-17(16-3-6-22-19(16)23-18)14-4-7-25(8-5-14)21(28)26-9-11-31(29,30)12-10-26/h3-4,6,13,15H,1-2,5,7-12H2,(H2,22,23,24,27)
InChIKeyJWDMQIMTYMJDQQ-UHFFFAOYSA-N
XLogP1.85
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138560678) is N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(C2=CCN(C(=O)N3CCS(=O)(=O)CC3)CC2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is JWDMQIMTYMJDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c27-20(15-1-2-15)24-18-13-17(16-3-6-22-19(16)23-18)14-4-7-25(8-5-14)21(28)26-9-11-31(29,30)12-10-26/h3-4,6,13,15H,1-2,5,7-12H2,(H2,22,23,24,27).
What are the key properties of N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 443.53 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).