N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide

C24H30ClN7O3S2 — CID 88880390

IUPACN'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3CC(C(=S)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChIInChI=1S/C24H30ClN7O3S2/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13?,15-,17+/m0/s1
InChIKeyASDLNVKQXVHIJF-BOBJKBKNSA-N
MW564.14 g/mol
LogP2.09
Rot. Bonds5

About N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide (PubChem CID 88880390) has the molecular formula C24H30ClN7O3S2 and a molecular weight of 564.14 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
PubChem CID88880390
Molecular FormulaC24H30ClN7O3S2
Molecular Weight564.14 g/mol
Exact Mass563.15
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3CC(C(=S)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChIInChI=1S/C24H30ClN7O3S2/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13?,15-,17+/m0/s1
InChIKeyASDLNVKQXVHIJF-BOBJKBKNSA-N
XLogP2.09
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.14
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide with MolForge

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Related Compounds

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
ethyl (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 25133788
N'-(5-chloro-2-pyridinyl)-N-[(1S,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid;hydrate
CID 25104019
N'-(5-chloro-2-pyridinyl)-N-[4-[dimethylamino(methoxy)methyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 123688519
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(1,2,4-triazol-4-yl)cyclohexyl]oxamide;hydrochloride
CID 69012003
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-[5-(dimethylcarbamoyl)-2-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 23135496
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87252196
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87513112
N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 91500931
N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 163935956
N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide
CID 11964555

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?
The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide (CID 88880390) is N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide is CN1CCc2nc(C(=O)N[C@@H]3CC(C(=S)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?
The InChIKey is ASDLNVKQXVHIJF-BOBJKBKNSA-N. The full InChI is InChI=1S/C24H30ClN7O3S2/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13?,15-,17+/m0/s1.
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide has a molecular weight of 564.14 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide is sourced from PubChem (CID 88880390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).