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

C26H32ClN5O3S — CID 66966774

IUPACN-[(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
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C=Cc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C26H32ClN5O3S/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)/t17-,19-,21+/m0/s1
InChIKeyYPPPXDKWTDDOOD-HFSMHLIXSA-N
MW530.09 g/mol
LogP2.97
Rot. Bonds6

About 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

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 (PubChem CID 66966774) has the molecular formula C26H32ClN5O3S and a molecular weight of 530.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID66966774
Molecular FormulaC26H32ClN5O3S
Molecular Weight530.09 g/mol
Exact Mass529.19
IUPAC NameN-[(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
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C=Cc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C26H32ClN5O3S/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)/t17-,19-,21+/m0/s1
InChIKeyYPPPXDKWTDDOOD-HFSMHLIXSA-N
XLogP2.97
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.09
LogP ≤ 52.97
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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Related Compounds

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,2S,5S)-2-[[3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66967275
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)-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-benzamido-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 173121522
N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide
CID 59677114
N-[2-[(5-chloro-3-formyl-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 23135473
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-[(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'-(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-[3-(4-chlorophenyl)prop-2-enoylamino]-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-[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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C=Cc3ccc(Cl)cc3)sc2C1.
What is the InChIKey of 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?
The InChIKey is YPPPXDKWTDDOOD-HFSMHLIXSA-N. The full InChI is InChI=1S/C26H32ClN5O3S/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)/t17-,19-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 530.09 g/mol, XLogP of 2.97, 6 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-[3-(4-chlorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 66966774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).