2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride

C22H27ClN6O2S — CID 21250195

IUPAC2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)C1=CCN(Cc2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)S1
InChIInChI=1S/C22H26N6O2S.ClH/c1-26-17-5-4-14(22(7-8-22)21(30)27-9-2-3-10-27)12-15(17)25-16(20(26)29)13-28-11-6-18(31-28)19(23)24;/h4-6,12H,2-3,7-11,13H2,1H3,(H3,23,24);1H
InChIKeyXIRHCXZFDSSIBV-UHFFFAOYSA-N
MW475.02 g/mol
LogP2.29
Rot. Bonds5

About 2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride

2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride (PubChem CID 21250195) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is 2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride.

Molecular Properties

Compound Name2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride
PubChem CID21250195
Molecular FormulaC22H27ClN6O2S
Molecular Weight475.02 g/mol
Exact Mass474.16
IUPAC Name2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)C1=CCN(Cc2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)S1
InChIInChI=1S/C22H26N6O2S.ClH/c1-26-17-5-4-14(22(7-8-22)21(30)27-9-2-3-10-27)12-15(17)25-16(20(26)29)13-28-11-6-18(31-28)19(23)24;/h4-6,12H,2-3,7-11,13H2,1H3,(H3,23,24);1H
InChIKeyXIRHCXZFDSSIBV-UHFFFAOYSA-N
XLogP2.29
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride?
The IUPAC name of 2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride (CID 21250195) is 2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride.
What is the SMILES notation for 2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride?
The canonical SMILES for 2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)C1=CCN(Cc2nc3cc(C4(C(=O)N5CCCC5)CC4)ccc3n(C)c2=O)S1.
What is the InChIKey of 2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride?
The InChIKey is XIRHCXZFDSSIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S.ClH/c1-26-17-5-4-14(22(7-8-22)21(30)27-9-2-3-10-27)12-15(17)25-16(20(26)29)13-28-11-6-18(31-28)19(23)24;/h4-6,12H,2-3,7-11,13H2,1H3,(H3,23,24);1H.
What are the key properties of 2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride?
2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride has a molecular weight of 475.02 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride is sourced from PubChem (CID 21250195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).