N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride

C26H31Cl2N7O2S2 — CID 87508748

IUPACN-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=S)c3cc4ccc(Cl)cc4nn3)sc2C1.Cl
InChIInChI=1S/C26H30ClN7O2S2.ClH/c1-33(2)26(36)15-5-7-17(29-24(37)21-10-14-4-6-16(27)12-19(14)31-32-21)20(11-15)28-23(35)25-30-18-8-9-34(3)13-22(18)38-25;/h4,6,10,12,15,17,20H,5,7-9,11,13H2,1-3H3,(H,28,35)(H,29,37);1H/t15-,17-,20+;/m0./s1
InChIKeyHBCJGTZKSSSHFP-MAHXULQPSA-N
MW608.62 g/mol
LogP3.47
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride

N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride (PubChem CID 87508748) has the molecular formula C26H31Cl2N7O2S2 and a molecular weight of 608.62 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
PubChem CID87508748
Molecular FormulaC26H31Cl2N7O2S2
Molecular Weight608.62 g/mol
Exact Mass607.14
IUPAC NameN-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=S)c3cc4ccc(Cl)cc4nn3)sc2C1.Cl
InChIInChI=1S/C26H30ClN7O2S2.ClH/c1-33(2)26(36)15-5-7-17(29-24(37)21-10-14-4-6-16(27)12-19(14)31-32-21)20(11-15)28-23(35)25-30-18-8-9-34(3)13-22(18)38-25;/h4,6,10,12,15,17,20H,5,7-9,11,13H2,1-3H3,(H,28,35)(H,29,37);1H/t15-,17-,20+;/m0./s1
InChIKeyHBCJGTZKSSSHFP-MAHXULQPSA-N
XLogP3.47
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.62
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

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-[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-[(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-[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,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
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-[(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-[(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'-(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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride (CID 87508748) is N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=S)c3cc4ccc(Cl)cc4nn3)sc2C1.Cl.
What is the InChIKey of N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
The InChIKey is HBCJGTZKSSSHFP-MAHXULQPSA-N. The full InChI is InChI=1S/C26H30ClN7O2S2.ClH/c1-33(2)26(36)15-5-7-17(29-24(37)21-10-14-4-6-16(27)12-19(14)31-32-21)20(11-15)28-23(35)25-30-18-8-9-34(3)13-22(18)38-25;/h4,6,10,12,15,17,20H,5,7-9,11,13H2,1-3H3,(H,28,35)(H,29,37);1H/t15-,17-,20+;/m0./s1.
What are the key properties of N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride?
N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride has a molecular weight of 608.62 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-2-[(7-chlorocinnoline-3-carbothioyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 87508748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).