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

C18H27ClN6O4S — CID 162337713

IUPACN'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
SMILESCN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(N)=O)sc2C1.Cl
InChIInChI=1S/C18H26N6O4S.ClH/c1-23(2)18(28)9-4-5-10(20-15(26)14(19)25)11(6-9)21-16(27)17-22-12-7-24(3)8-13(12)29-17;/h9-11H,4-8H2,1-3H3,(H2,19,25)(H,20,26)(H,21,27);1H/t9-,10-,11+;/m0./s1
InChIKeyBFCZTAXFYAXAFA-PBDVDRNWSA-N
MW458.97 g/mol
LogP-0.53
Rot. Bonds4

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

N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride (PubChem CID 162337713) has the molecular formula C18H27ClN6O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride.

Molecular Properties

Compound NameN'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
PubChem CID162337713
Molecular FormulaC18H27ClN6O4S
Molecular Weight458.97 g/mol
Exact Mass458.15
IUPAC NameN'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
SMILESCN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(N)=O)sc2C1.Cl
InChIInChI=1S/C18H26N6O4S.ClH/c1-23(2)18(28)9-4-5-10(20-15(26)14(19)25)11(6-9)21-16(27)17-22-12-7-24(3)8-13(12)29-17;/h9-11H,4-8H2,1-3H3,(H2,19,25)(H,20,26)(H,21,27);1H/t9-,10-,11+;/m0./s1
InChIKeyBFCZTAXFYAXAFA-PBDVDRNWSA-N
XLogP-0.53
TPSA137.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
CID 67056619
N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
CID 67056841
N-[(1R,2S,5S)-2-benzamido-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 173121522
N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 150823831
N-[(1S,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
CID 67056845
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 67056636
N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66967275
N-[(1R,2S,5S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66966774
N-[(1R,2R,5S)-5-(dimethylcarbamoyl)-2-(methylideneamino)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 163491295
N'-(4-chloro-2-pyridinyl)-N-[4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 176537521
N-[(1R)-2-[(4-chloroanilino)carbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 70662054

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
The IUPAC name of N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride (CID 162337713) is N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride.
What is the SMILES notation for N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
The canonical SMILES for N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride is CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(N)=O)sc2C1.Cl.
What is the InChIKey of N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
The InChIKey is BFCZTAXFYAXAFA-PBDVDRNWSA-N. The full InChI is InChI=1S/C18H26N6O4S.ClH/c1-23(2)18(28)9-4-5-10(20-15(26)14(19)25)11(6-9)21-16(27)17-22-12-7-24(3)8-13(12)29-17;/h9-11H,4-8H2,1-3H3,(H2,19,25)(H,20,26)(H,21,27);1H/t9-,10-,11+;/m0./s1.
What are the key properties of N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride?
N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride has a molecular weight of 458.97 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride is sourced from PubChem (CID 162337713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).