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

C26H31ClFN5O3S — CID 66967275

IUPACN-[(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
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(F)=Cc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C26H31ClFN5O3S/c1-32(2)26(36)16-6-9-19(29-23(34)18(28)12-15-4-7-17(27)8-5-15)21(13-16)30-24(35)25-31-20-10-11-33(3)14-22(20)37-25/h4-5,7-8,12,16,19,21H,6,9-11,13-14H2,1-3H3,(H,29,34)(H,30,35)/t16-,19-,21+/m0/s1
InChIKeyYLUCNQQDNXJHBK-NBHGPNQESA-N
MW548.08 g/mol
LogP3.27
Rot. Bonds6

About 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

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 (PubChem CID 66967275) has the molecular formula C26H31ClFN5O3S and a molecular weight of 548.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID66967275
Molecular FormulaC26H31ClFN5O3S
Molecular Weight548.08 g/mol
Exact Mass547.18
IUPAC NameN-[(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
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(F)=Cc3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C26H31ClFN5O3S/c1-32(2)26(36)16-6-9-19(29-23(34)18(28)12-15-4-7-17(27)8-5-15)21(13-16)30-24(35)25-31-20-10-11-33(3)14-22(20)37-25/h4-5,7-8,12,16,19,21H,6,9-11,13-14H2,1-3H3,(H,29,34)(H,30,35)/t16-,19-,21+/m0/s1
InChIKeyYLUCNQQDNXJHBK-NBHGPNQESA-N
XLogP3.27
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.08
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 66967045
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-[(3R,4S)-4-[[(Z)-3-(4-chlorophenyl)-2-fluoroprop-2-enoyl]amino]-1-formylpiperidin-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87078321
N'-(4-chloro-3-fluorophenyl)-N-[4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 11706781
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-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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(F)=Cc3ccc(Cl)cc3)sc2C1.
What is the InChIKey of 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?
The InChIKey is YLUCNQQDNXJHBK-NBHGPNQESA-N. The full InChI is InChI=1S/C26H31ClFN5O3S/c1-32(2)26(36)16-6-9-19(29-23(34)18(28)12-15-4-7-17(27)8-5-15)21(13-16)30-24(35)25-31-20-10-11-33(3)14-22(20)37-25/h4-5,7-8,12,16,19,21H,6,9-11,13-14H2,1-3H3,(H,29,34)(H,30,35)/t16-,19-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 548.08 g/mol, XLogP of 3.27, 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)-2-fluoroprop-2-enoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 66967275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).