N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride

C20H25BrClN7O3S2 — CID 87853069

IUPACN-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H](CNC(=S)C(=O)Nc3ccc(Br)cn3)C(=O)N(C)C)sc2C1.Cl
InChIInChI=1S/C20H24BrN7O3S2.ClH/c1-27(2)20(31)13(9-23-18(32)16(29)26-15-5-4-11(21)8-22-15)24-17(30)19-25-12-6-7-28(3)10-14(12)33-19;/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,23,32)(H,24,30)(H,22,26,29);1H/t13-;/m0./s1
InChIKeyPFKKGDADSZSMQM-ZOWNYOTGSA-N
MW590.96 g/mol
LogP1.45
Rot. Bonds6

About N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride

N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride (PubChem CID 87853069) has the molecular formula C20H25BrClN7O3S2 and a molecular weight of 590.96 g/mol. Its IUPAC name is N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
PubChem CID87853069
Molecular FormulaC20H25BrClN7O3S2
Molecular Weight590.96 g/mol
Exact Mass589.03
IUPAC NameN-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H](CNC(=S)C(=O)Nc3ccc(Br)cn3)C(=O)N(C)C)sc2C1.Cl
InChIInChI=1S/C20H24BrN7O3S2.ClH/c1-27(2)20(31)13(9-23-18(32)16(29)26-15-5-4-11(21)8-22-15)24-17(30)19-25-12-6-7-28(3)10-14(12)33-19;/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,23,32)(H,24,30)(H,22,26,29);1H/t13-;/m0./s1
InChIKeyPFKKGDADSZSMQM-ZOWNYOTGSA-N
XLogP1.45
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.96
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride (CID 87853069) is N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride is CN1CCc2nc(C(=O)N[C@@H](CNC(=S)C(=O)Nc3ccc(Br)cn3)C(=O)N(C)C)sc2C1.Cl.
What is the InChIKey of N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
The InChIKey is PFKKGDADSZSMQM-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H24BrN7O3S2.ClH/c1-27(2)20(31)13(9-23-18(32)16(29)26-15-5-4-11(21)8-22-15)24-17(30)19-25-12-6-7-28(3)10-14(12)33-19;/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,23,32)(H,24,30)(H,22,26,29);1H/t13-;/m0./s1.
What are the key properties of N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride has a molecular weight of 590.96 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-1-(dimethylamino)-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 87853069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).