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

C19H25N5OS — CID 176678294

IUPACN-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESCc1c[nH]c2nccc(N3C=C(C(=O)NC4CCCCC4N)SCC3)c12
InChIInChI=1S/C19H25N5OS/c1-12-10-22-18-17(12)15(6-7-21-18)24-8-9-26-16(11-24)19(25)23-14-5-3-2-4-13(14)20/h6-7,10-11,13-14H,2-5,8-9,20H2,1H3,(H,21,22)(H,23,25)
InChIKeyZIUPEEOFKHHXSR-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.65
Rot. Bonds3

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

N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (PubChem CID 176678294) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.

Molecular Properties

Compound NameN-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
PubChem CID176678294
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC NameN-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESCc1c[nH]c2nccc(N3C=C(C(=O)NC4CCCCC4N)SCC3)c12
InChIInChI=1S/C19H25N5OS/c1-12-10-22-18-17(12)15(6-7-21-18)24-8-9-26-16(11-24)19(25)23-14-5-3-2-4-13(14)20/h6-7,10-11,13-14H,2-5,8-9,20H2,1H3,(H,21,22)(H,23,25)
InChIKeyZIUPEEOFKHHXSR-UHFFFAOYSA-N
XLogP2.65
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

azepane;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678173
N-(2-methylpropyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678578
N-(3-aminocyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678266
4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[2-[(3R)-piperidin-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-thiazine
CID 176678387
N-[(1R,2R)-2-aminocyclohexyl]-1,5-dimethylpyrrole-2-carboxamide
CID 93452032
N-(2-aminocyclohexyl)-3-methylthiophene-2-carboxamide;hydrochloride
CID 71638238
N-[(1R,2R)-2-aminocyclohexyl]-2-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride
CID 119454466
N-[(1S,2R)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233572
N-(2-aminocyclohexyl)-4-methylbenzamide
CID 61037352
N-[(1R)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233680
N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
CID 160842077
N-(2-aminocyclohexyl)-3-fluoro-4-methylbenzamide
CID 61038354

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The IUPAC name of N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (CID 176678294) is N-(2-aminocyclohexyl)-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 N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The canonical SMILES for N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is Cc1c[nH]c2nccc(N3C=C(C(=O)NC4CCCCC4N)SCC3)c12.
What is the InChIKey of N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The InChIKey is ZIUPEEOFKHHXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-12-10-22-18-17(12)15(6-7-21-18)24-8-9-26-16(11-24)19(25)23-14-5-3-2-4-13(14)20/h6-7,10-11,13-14H,2-5,8-9,20H2,1H3,(H,21,22)(H,23,25).
What are the key properties of N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is sourced from PubChem (CID 176678294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).