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

C25H29ClN6O3S2 — CID 44520910

IUPACN-[(1R,2S,5S)-2-[(5-chloro-1,3-benzothiazole-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)c3nc4cc(Cl)ccc4s3)sc2C1
InChIInChI=1S/C25H29ClN6O3S2/c1-31(2)25(35)13-4-6-15(27-21(33)24-30-18-11-14(26)5-7-19(18)36-24)17(10-13)28-22(34)23-29-16-8-9-32(3)12-20(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,34)/t13-,15-,17+/m0/s1
InChIKeyZTOIPRGDUQHISA-JLJPHGGASA-N
MW561.13 g/mol
LogP3.18
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(5-chloro-1,3-benzothiazole-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-1,3-benzothiazole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 44520910) has the molecular formula C25H29ClN6O3S2 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(5-chloro-1,3-benzothiazole-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-1,3-benzothiazole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID44520910
Molecular FormulaC25H29ClN6O3S2
Molecular Weight561.13 g/mol
Exact Mass560.14
IUPAC NameN-[(1R,2S,5S)-2-[(5-chloro-1,3-benzothiazole-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)c3nc4cc(Cl)ccc4s3)sc2C1
InChIInChI=1S/C25H29ClN6O3S2/c1-31(2)25(35)13-4-6-15(27-21(33)24-30-18-11-14(26)5-7-19(18)36-24)17(10-13)28-22(34)23-29-16-8-9-32(3)12-20(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,34)/t13-,15-,17+/m0/s1
InChIKeyZTOIPRGDUQHISA-JLJPHGGASA-N
XLogP3.18
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.13
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R,2S,5S)-2-[(5-chloro-1,3-benzothiazole-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-1,3-benzothiazole-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-1,3-benzothiazole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 44520910) is N-[(1R,2S,5S)-2-[(5-chloro-1,3-benzothiazole-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-1,3-benzothiazole-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-1,3-benzothiazole-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)c3nc4cc(Cl)ccc4s3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is ZTOIPRGDUQHISA-JLJPHGGASA-N. The full InChI is InChI=1S/C25H29ClN6O3S2/c1-31(2)25(35)13-4-6-15(27-21(33)24-30-18-11-14(26)5-7-19(18)36-24)17(10-13)28-22(34)23-29-16-8-9-32(3)12-20(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,34)/t13-,15-,17+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(5-chloro-1,3-benzothiazole-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-1,3-benzothiazole-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 561.13 g/mol, XLogP of 3.18, 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-[(5-chloro-1,3-benzothiazole-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 44520910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).