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

C17H22N4OS — CID 176678578

IUPACN-(2-methylpropyl)-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)NCC(C)C)SCC3)c12
InChIInChI=1S/C17H22N4OS/c1-11(2)8-20-17(22)14-10-21(6-7-23-14)13-4-5-18-16-15(13)12(3)9-19-16/h4-5,9-11H,6-8H2,1-3H3,(H,18,19)(H,20,22)
InChIKeyHUVGNXBBPLOQQJ-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.04
Rot. Bonds4

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

N-(2-methylpropyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (PubChem CID 176678578) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
PubChem CID176678578
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-(2-methylpropyl)-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)NCC(C)C)SCC3)c12
InChIInChI=1S/C17H22N4OS/c1-11(2)8-20-17(22)14-10-21(6-7-23-14)13-4-5-18-16-15(13)12(3)9-19-16/h4-5,9-11H,6-8H2,1-3H3,(H,18,19)(H,20,22)
InChIKeyHUVGNXBBPLOQQJ-UHFFFAOYSA-N
XLogP3.04
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-amino-4-methyl-1-[4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]pentan-1-one
CID 176678138
N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678294
2,3-dihydro-1H-inden-2-amine;4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678162
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-(2-methylpropyl)-4-morpholin-4-ylpyridine-2-carboxamide
CID 109202858
(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol
CID 130121009
N-(2-methylpropyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109297037
N-(2-methylpropyl)-2-(morpholine-4-carbonyl)pyridine-4-carboxamide
CID 109079570
2-(2,6-dimethylanilino)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296984
2-(2-methylanilino)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296974
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)pyridine-4-carboxamide
CID 109165662
N-(2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxamide
CID 136878676

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-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-methylpropyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (CID 176678578) is N-(2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-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)NCC(C)C)SCC3)c12.
What is the InChIKey of N-(2-methylpropyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The InChIKey is HUVGNXBBPLOQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-11(2)8-20-17(22)14-10-21(6-7-23-14)13-4-5-18-16-15(13)12(3)9-19-16/h4-5,9-11H,6-8H2,1-3H3,(H,18,19)(H,20,22).
What are the key properties of N-(2-methylpropyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
N-(2-methylpropyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is sourced from PubChem (CID 176678578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).