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

C26H33Cl2N5O3S — CID 67056636

IUPACN-[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
SMILESCN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)/C=C/c3ccc(Cl)cc3)sc2C1.Cl
InChIInChI=1S/C26H32ClN5O3S.ClH/c1-31(2)26(35)17-7-10-19(28-23(33)11-6-16-4-8-18(27)9-5-16)21(14-17)29-24(34)25-30-20-12-13-32(3)15-22(20)36-25;/h4-6,8-9,11,17,19,21H,7,10,12-15H2,1-3H3,(H,28,33)(H,29,34);1H/b11-6+;
InChIKeyMCSHSIDLQFNBDA-ICSBZGNSSA-N
MW566.56 g/mol
LogP3.39
Rot. Bonds6

About 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

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 (PubChem CID 67056636) has the molecular formula C26H33Cl2N5O3S and a molecular weight of 566.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID67056636
Molecular FormulaC26H33Cl2N5O3S
Molecular Weight566.56 g/mol
Exact Mass565.17
IUPAC NameN-[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
SMILESCN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)/C=C/c3ccc(Cl)cc3)sc2C1.Cl
InChIInChI=1S/C26H32ClN5O3S.ClH/c1-31(2)26(35)17-7-10-19(28-23(33)11-6-16-4-8-18(27)9-5-16)21(14-17)29-24(34)25-30-20-12-13-32(3)15-22(20)36-25;/h4-6,8-9,11,17,19,21H,7,10,12-15H2,1-3H3,(H,28,33)(H,29,34);1H/b11-6+;
InChIKeyMCSHSIDLQFNBDA-ICSBZGNSSA-N
XLogP3.39
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)/C=C/c3ccc(Cl)cc3)sc2C1.Cl.
What is the InChIKey of 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?
The InChIKey is MCSHSIDLQFNBDA-ICSBZGNSSA-N. The full InChI is InChI=1S/C26H32ClN5O3S.ClH/c1-31(2)26(35)17-7-10-19(28-23(33)11-6-16-4-8-18(27)9-5-16)21(14-17)29-24(34)25-30-20-12-13-32(3)15-22(20)36-25;/h4-6,8-9,11,17,19,21H,7,10,12-15H2,1-3H3,(H,28,33)(H,29,34);1H/b11-6+;.
What are the key properties of 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?
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 has a molecular weight of 566.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67056636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).