azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

C19H27N5OS — CID 176678173

IUPACazepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESC1CCCNCC1.Cc1c[nH]c2nccc(N3C=C(C(N)=O)SCC3)c12
InChIInChI=1S/C13H14N4OS.C6H13N/c1-8-6-16-13-11(8)9(2-3-15-13)17-4-5-19-10(7-17)12(14)18;1-2-4-6-7-5-3-1/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,16);7H,1-6H2
InChIKeyQCDJLNNSRTZHLE-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.90
Rot. Bonds2

About azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (PubChem CID 176678173) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.

Molecular Properties

Compound Nameazepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
PubChem CID176678173
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Nameazepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESC1CCCNCC1.Cc1c[nH]c2nccc(N3C=C(C(N)=O)SCC3)c12
InChIInChI=1S/C13H14N4OS.C6H13N/c1-8-6-16-13-11(8)9(2-3-15-13)17-4-5-19-10(7-17)12(14)18;1-2-4-6-7-5-3-1/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,16);7H,1-6H2
InChIKeyQCDJLNNSRTZHLE-UHFFFAOYSA-N
XLogP2.90
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The IUPAC name of azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (CID 176678173) is azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.
What is the SMILES notation for azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The canonical SMILES for azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is C1CCCNCC1.Cc1c[nH]c2nccc(N3C=C(C(N)=O)SCC3)c12.
What is the InChIKey of azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The InChIKey is QCDJLNNSRTZHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS.C6H13N/c1-8-6-16-13-11(8)9(2-3-15-13)17-4-5-19-10(7-17)12(14)18;1-2-4-6-7-5-3-1/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,16);7H,1-6H2.
What are the key properties of azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide has a molecular weight of 373.53 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is sourced from PubChem (CID 176678173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).