N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride

C21H22Cl2N6O4S — CID 69481469

IUPACN'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H](CNC(=O)C(=O)Nc3ccc(Cl)cc3)c3cnco3)sc2C1.Cl
InChIInChI=1S/C21H21ClN6O4S.ClH/c1-28-7-6-14-17(10-28)33-21(27-14)20(31)26-15(16-9-23-11-32-16)8-24-18(29)19(30)25-13-4-2-12(22)3-5-13;/h2-5,9,11,15H,6-8,10H2,1H3,(H,24,29)(H,25,30)(H,26,31);1H/t15-;/m0./s1
InChIKeyIDGDIHYRLBUSRS-RSAXXLAASA-N
MW525.42 g/mol
LogP2.42
Rot. Bonds6

About N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride

N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride (PubChem CID 69481469) has the molecular formula C21H22Cl2N6O4S and a molecular weight of 525.42 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride
PubChem CID69481469
Molecular FormulaC21H22Cl2N6O4S
Molecular Weight525.42 g/mol
Exact Mass524.08
IUPAC NameN'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H](CNC(=O)C(=O)Nc3ccc(Cl)cc3)c3cnco3)sc2C1.Cl
InChIInChI=1S/C21H21ClN6O4S.ClH/c1-28-7-6-14-17(10-28)33-21(27-14)20(31)26-15(16-9-23-11-32-16)8-24-18(29)19(30)25-13-4-2-12(22)3-5-13;/h2-5,9,11,15H,6-8,10H2,1H3,(H,24,29)(H,25,30)(H,26,31);1H/t15-;/m0./s1
InChIKeyIDGDIHYRLBUSRS-RSAXXLAASA-N
XLogP2.42
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride?
The IUPAC name of N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride (CID 69481469) is N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride.
What is the SMILES notation for N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride?
The canonical SMILES for N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride is CN1CCc2nc(C(=O)N[C@@H](CNC(=O)C(=O)Nc3ccc(Cl)cc3)c3cnco3)sc2C1.Cl.
What is the InChIKey of N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride?
The InChIKey is IDGDIHYRLBUSRS-RSAXXLAASA-N. The full InChI is InChI=1S/C21H21ClN6O4S.ClH/c1-28-7-6-14-17(10-28)33-21(27-14)20(31)26-15(16-9-23-11-32-16)8-24-18(29)19(30)25-13-4-2-12(22)3-5-13;/h2-5,9,11,15H,6-8,10H2,1H3,(H,24,29)(H,25,30)(H,26,31);1H/t15-;/m0./s1.
What are the key properties of N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride?
N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride has a molecular weight of 525.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-N-[(2S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-2-(1,3-oxazol-5-yl)ethyl]oxamide;hydrochloride is sourced from PubChem (CID 69481469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).