4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C23H29ClN8O3S2 — CID 87507978

IUPAC4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=S)C(=O)Nc2ccc(Cl)nn2)[C@H](C2c3sc(C(N)=O)nc3CCN2C)C1
InChIInChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)11-4-5-13(26-21(36)20(34)28-16-7-6-15(24)29-30-16)12(10-11)17-18-14(8-9-32(17)3)27-22(37-18)19(25)33/h6-7,11-13,17H,4-5,8-10H2,1-3H3,(H2,25,33)(H,26,36)(H,28,30,34)/t11-,12+,13-,17?/m0/s1
InChIKeyVCOJKPWTVARPJR-BORQHUKESA-N
MW565.13 g/mol
LogP1.64
Rot. Bonds5

About 4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 87507978) has the molecular formula C23H29ClN8O3S2 and a molecular weight of 565.13 g/mol. Its IUPAC name is 4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID87507978
Molecular FormulaC23H29ClN8O3S2
Molecular Weight565.13 g/mol
Exact Mass564.15
IUPAC Name4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=S)C(=O)Nc2ccc(Cl)nn2)[C@H](C2c3sc(C(N)=O)nc3CCN2C)C1
InChIInChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)11-4-5-13(26-21(36)20(34)28-16-7-6-15(24)29-30-16)12(10-11)17-18-14(8-9-32(17)3)27-22(37-18)19(25)33/h6-7,11-13,17H,4-5,8-10H2,1-3H3,(H2,25,33)(H,26,36)(H,28,30,34)/t11-,12+,13-,17?/m0/s1
InChIKeyVCOJKPWTVARPJR-BORQHUKESA-N
XLogP1.64
TPSA146.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.13
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of 4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 87507978) is 4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN(C)C(=O)[C@H]1CC[C@H](NC(=S)C(=O)Nc2ccc(Cl)nn2)[C@H](C2c3sc(C(N)=O)nc3CCN2C)C1.
What is the InChIKey of 4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is VCOJKPWTVARPJR-BORQHUKESA-N. The full InChI is InChI=1S/C23H29ClN8O3S2/c1-31(2)23(35)11-4-5-13(26-21(36)20(34)28-16-7-6-15(24)29-30-16)12(10-11)17-18-14(8-9-32(17)3)27-22(37-18)19(25)33/h6-7,11-13,17H,4-5,8-10H2,1-3H3,(H2,25,33)(H,26,36)(H,28,30,34)/t11-,12+,13-,17?/m0/s1.
What are the key properties of 4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 565.13 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 87507978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).