(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

C18H24N4OS — CID 176678138

IUPAC(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
SMILESCc1c[nH]c2nccc(N3C=C(C(=O)CC[C@H](C)CN)SCC3)c12
InChIInChI=1S/C18H24N4OS/c1-12(9-19)3-4-15(23)16-11-22(7-8-24-16)14-5-6-20-18-17(14)13(2)10-21-18/h5-6,10-12H,3-4,7-9,19H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyQXMSOEFLHUKQFP-LBPRGKRZSA-N
MW344.48 g/mol
LogP3.21
Rot. Bonds6

About (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

(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 (PubChem CID 176678138) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176678138
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(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
SMILESCc1c[nH]c2nccc(N3C=C(C(=O)CC[C@H](C)CN)SCC3)c12
InChIInChI=1S/C18H24N4OS/c1-12(9-19)3-4-15(23)16-11-22(7-8-24-16)14-5-6-20-18-17(14)13(2)10-21-18/h5-6,10-12H,3-4,7-9,19H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyQXMSOEFLHUKQFP-LBPRGKRZSA-N
XLogP3.21
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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
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
N-(2-aminocyclohexyl)-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678294
ethane;ethyl 4-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxylate
CID 176678206
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
5-amino-4-methyl-1-pyrazin-2-ylpentan-1-one
CID 116607604
5-amino-N-(2-chloro-4-methyl-3-pyridinyl)-4-methylpentanamide
CID 82688748
methyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 124705864
[4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine
CID 170449818
(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol
CID 130121009
5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one
CID 107129842
5-amino-1-(1-ethylimidazol-2-yl)-4-methylpentan-1-one
CID 116607603

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c[nH]c2nccc(N3C=C(C(=O)CC[C@H](C)CN)SCC3)c12.
What is the InChIKey of (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?
The InChIKey is QXMSOEFLHUKQFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-12(9-19)3-4-15(23)16-11-22(7-8-24-16)14-5-6-20-18-17(14)13(2)10-21-18/h5-6,10-12H,3-4,7-9,19H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176678138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).