N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide

C21H24ClN5O3S — CID 67056421

IUPACN'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide
SMILESCN1Cc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C21H24ClN5O3S/c1-27-10-16-17(11-27)31-21(26-16)20(30)25-15-5-3-2-4-14(15)24-19(29)18(28)23-13-8-6-12(22)7-9-13/h6-9,14-15H,2-5,10-11H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t14-,15+/m0/s1
InChIKeyCMQQXKHGKAIALV-LSDHHAIUSA-N
MW461.98 g/mol
LogP2.54
Rot. Bonds4

About N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide

N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide (PubChem CID 67056421) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide
PubChem CID67056421
Molecular FormulaC21H24ClN5O3S
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC NameN'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide
SMILESCN1Cc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C21H24ClN5O3S/c1-27-10-16-17(11-27)31-21(26-16)20(30)25-15-5-3-2-4-14(15)24-19(29)18(28)23-13-8-6-12(22)7-9-13/h6-9,14-15H,2-5,10-11H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t14-,15+/m0/s1
InChIKeyCMQQXKHGKAIALV-LSDHHAIUSA-N
XLogP2.54
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chlorophenyl)-N-[(1R,2R)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cycloheptyl]oxamide
CID 67056458
N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide
CID 59677114
N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride
CID 66621605
N'-(4-chloro-3-fluorophenyl)-N-[4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 11706781
N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
CID 58822246
N-[(1S,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822130
N-[(1R,2S)-2-hydroxycyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 97352650
N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R,4S)-4-[ethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 58208872
N-[(1S,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cycloheptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68907725
N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]propanediamide;hydrochloride
CID 67056746
N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclopentyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59284703
N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide
CID 70648515

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide?
The IUPAC name of N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide (CID 67056421) is N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide.
What is the SMILES notation for N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide?
The canonical SMILES for N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide is CN1Cc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cc3)sc2C1.
What is the InChIKey of N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide?
The InChIKey is CMQQXKHGKAIALV-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H24ClN5O3S/c1-27-10-16-17(11-27)31-21(26-16)20(30)25-15-5-3-2-4-14(15)24-19(29)18(28)23-13-8-6-12(22)7-9-13/h6-9,14-15H,2-5,10-11H2,1H3,(H,23,28)(H,24,29)(H,25,30)/t14-,15+/m0/s1.
What are the key properties of N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide?
N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide has a molecular weight of 461.98 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-N-[(1S,2R)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide is sourced from PubChem (CID 67056421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).