N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C24H30ClN7O3S — CID 59676851

IUPACN-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)/N=N/c3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C24H30ClN7O3S/c1-31(2)23(34)14-4-9-17(28-24(35)30-29-16-7-5-15(25)6-8-16)19(12-14)26-21(33)22-27-18-10-11-32(3)13-20(18)36-22/h5-8,14,17,19H,4,9-13H2,1-3H3,(H,26,33)(H,28,35)/b30-29+/t14-,17-,19+/m0/s1
InChIKeyHZVDKOXDAIFOEI-XVJVBYBXSA-N
MW532.07 g/mol
LogP3.63
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 59676851) has the molecular formula C24H30ClN7O3S and a molecular weight of 532.07 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID59676851
Molecular FormulaC24H30ClN7O3S
Molecular Weight532.07 g/mol
Exact Mass531.18
IUPAC NameN-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)/N=N/c3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C24H30ClN7O3S/c1-31(2)23(34)14-4-9-17(28-24(35)30-29-16-7-5-15(25)6-8-16)19(12-14)26-21(33)22-27-18-10-11-32(3)13-20(18)36-22/h5-8,14,17,19H,4,9-13H2,1-3H3,(H,26,33)(H,28,35)/b30-29+/t14-,17-,19+/m0/s1
InChIKeyHZVDKOXDAIFOEI-XVJVBYBXSA-N
XLogP3.63
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.07
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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-[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)-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
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-[(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-benzamido-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 173121522
N-[(1R,2S,5S)-2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 67056524
N-[(1R,2S,5S)-2-[(6-chloro-4-oxo-1,3-dihydrocinnoline-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 67056393
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
5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide
CID 16660962
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'-(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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 59676851) is N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)/N=N/c3ccc(Cl)cc3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is HZVDKOXDAIFOEI-XVJVBYBXSA-N. The full InChI is InChI=1S/C24H30ClN7O3S/c1-31(2)23(34)14-4-9-17(28-24(35)30-29-16-7-5-15(25)6-8-16)19(12-14)26-21(33)22-27-18-10-11-32(3)13-20(18)36-22/h5-8,14,17,19H,4,9-13H2,1-3H3,(H,26,33)(H,28,35)/b30-29+/t14-,17-,19+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 532.07 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 59676851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).