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

C26H30ClN5O4S — CID 44520908

IUPACN-[(1R,2S,5S)-2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-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)c3cc4cc(Cl)ccc4o3)sc2C1
InChIInChI=1S/C26H30ClN5O4S/c1-31(2)26(35)14-4-6-17(28-23(33)21-12-15-10-16(27)5-7-20(15)36-21)19(11-14)29-24(34)25-30-18-8-9-32(3)13-22(18)37-25/h5,7,10,12,14,17,19H,4,6,8-9,11,13H2,1-3H3,(H,28,33)(H,29,34)/t14-,17-,19+/m0/s1
InChIKeyOXDWZBAYLRPOQJ-UCLAIMLFSA-N
MW544.08 g/mol
LogP3.32
Rot. Bonds5

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

N-[(1R,2S,5S)-2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 44520908) has the molecular formula C26H30ClN5O4S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-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-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID44520908
Molecular FormulaC26H30ClN5O4S
Molecular Weight544.08 g/mol
Exact Mass543.17
IUPAC NameN-[(1R,2S,5S)-2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-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)c3cc4cc(Cl)ccc4o3)sc2C1
InChIInChI=1S/C26H30ClN5O4S/c1-31(2)26(35)14-4-6-17(28-23(33)21-12-15-10-16(27)5-7-20(15)36-21)19(11-14)29-24(34)25-30-18-8-9-32(3)13-22(18)37-25/h5,7,10,12,14,17,19H,4,6,8-9,11,13H2,1-3H3,(H,28,33)(H,29,34)/t14-,17-,19+/m0/s1
InChIKeyOXDWZBAYLRPOQJ-UCLAIMLFSA-N
XLogP3.32
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.08
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-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-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 44520908) is N-[(1R,2S,5S)-2-[(5-chloro-1-benzofuran-2-carbonyl)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 N-[(1R,2S,5S)-2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-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-[(5-chloro-1-benzofuran-2-carbonyl)amino]-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)c3cc4cc(Cl)ccc4o3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is OXDWZBAYLRPOQJ-UCLAIMLFSA-N. The full InChI is InChI=1S/C26H30ClN5O4S/c1-31(2)26(35)14-4-6-17(28-23(33)21-12-15-10-16(27)5-7-20(15)36-21)19(11-14)29-24(34)25-30-18-8-9-32(3)13-22(18)37-25/h5,7,10,12,14,17,19H,4,6,8-9,11,13H2,1-3H3,(H,28,33)(H,29,34)/t14-,17-,19+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[(1R,2S,5S)-2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 544.08 g/mol, XLogP of 3.32, 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-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 44520908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).