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

C28H32ClN5O3S — CID 16660964

IUPACN-[(1R,2S,5S)-2-[(6-chloronaphthalene-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)c3ccc4cc(Cl)ccc4c3)sc2C1
InChIInChI=1S/C28H32ClN5O3S/c1-33(2)28(37)19-7-9-21(30-25(35)18-5-4-17-13-20(29)8-6-16(17)12-18)23(14-19)31-26(36)27-32-22-10-11-34(3)15-24(22)38-27/h4-6,8,12-13,19,21,23H,7,9-11,14-15H2,1-3H3,(H,30,35)(H,31,36)/t19-,21-,23+/m0/s1
InChIKeyBLIHXFNPRDSWKB-IEIRFRATSA-N
MW554.12 g/mol
LogP3.72
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(6-chloronaphthalene-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-[(6-chloronaphthalene-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 16660964) has the molecular formula C28H32ClN5O3S and a molecular weight of 554.12 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(6-chloronaphthalene-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-[(6-chloronaphthalene-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID16660964
Molecular FormulaC28H32ClN5O3S
Molecular Weight554.12 g/mol
Exact Mass553.19
IUPAC NameN-[(1R,2S,5S)-2-[(6-chloronaphthalene-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)c3ccc4cc(Cl)ccc4c3)sc2C1
InChIInChI=1S/C28H32ClN5O3S/c1-33(2)28(37)19-7-9-21(30-25(35)18-5-4-17-13-20(29)8-6-16(17)12-18)23(14-19)31-26(36)27-32-22-10-11-34(3)15-24(22)38-27/h4-6,8,12-13,19,21,23H,7,9-11,14-15H2,1-3H3,(H,30,35)(H,31,36)/t19-,21-,23+/m0/s1
InChIKeyBLIHXFNPRDSWKB-IEIRFRATSA-N
XLogP3.72
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.12
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(6-chloronaphthalene-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-[(6-chloronaphthalene-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 16660964) is N-[(1R,2S,5S)-2-[(6-chloronaphthalene-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-[(6-chloronaphthalene-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-[(6-chloronaphthalene-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)c3ccc4cc(Cl)ccc4c3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(6-chloronaphthalene-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is BLIHXFNPRDSWKB-IEIRFRATSA-N. The full InChI is InChI=1S/C28H32ClN5O3S/c1-33(2)28(37)19-7-9-21(30-25(35)18-5-4-17-13-20(29)8-6-16(17)12-18)23(14-19)31-26(36)27-32-22-10-11-34(3)15-24(22)38-27/h4-6,8,12-13,19,21,23H,7,9-11,14-15H2,1-3H3,(H,30,35)(H,31,36)/t19-,21-,23+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(6-chloronaphthalene-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-[(6-chloronaphthalene-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 554.12 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-2-[(6-chloronaphthalene-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 16660964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).