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

C26H28ClFN6O3S — CID 66967045

IUPACN-[(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
SMILESCc1nnc([C@H]2CC[C@H](NC(=O)C(F)=Cc3ccc(Cl)cc3)[C@H](NC(=O)c3nc4c(s3)CN(C)CC4)C2)o1
InChIInChI=1S/C26H28ClFN6O3S/c1-14-32-33-25(37-14)16-5-8-19(29-23(35)18(28)11-15-3-6-17(27)7-4-15)21(12-16)30-24(36)26-31-20-9-10-34(2)13-22(20)38-26/h3-4,6-7,11,16,19,21H,5,8-10,12-13H2,1-2H3,(H,29,35)(H,30,36)/t16-,19-,21+/m0/s1
InChIKeyOZNIHQVEANPUFJ-NBHGPNQESA-N
MW559.07 g/mol
LogP4.04
Rot. Bonds6

About 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

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 (PubChem CID 66967045) has the molecular formula C26H28ClFN6O3S and a molecular weight of 559.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID66967045
Molecular FormulaC26H28ClFN6O3S
Molecular Weight559.07 g/mol
Exact Mass558.16
IUPAC NameN-[(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
SMILESCc1nnc([C@H]2CC[C@H](NC(=O)C(F)=Cc3ccc(Cl)cc3)[C@H](NC(=O)c3nc4c(s3)CN(C)CC4)C2)o1
InChIInChI=1S/C26H28ClFN6O3S/c1-14-32-33-25(37-14)16-5-8-19(29-23(35)18(28)11-15-3-6-17(27)7-4-15)21(12-16)30-24(36)26-31-20-9-10-34(2)13-22(20)38-26/h3-4,6-7,11,16,19,21H,5,8-10,12-13H2,1-2H3,(H,29,35)(H,30,36)/t16-,19-,21+/m0/s1
InChIKeyOZNIHQVEANPUFJ-NBHGPNQESA-N
XLogP4.04
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(5-methyl-1,3,4-oxadiazol-2-yl)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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc([C@H]2CC[C@H](NC(=O)C(F)=Cc3ccc(Cl)cc3)[C@H](NC(=O)c3nc4c(s3)CN(C)CC4)C2)o1.
What is the InChIKey of 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?
The InChIKey is OZNIHQVEANPUFJ-NBHGPNQESA-N. The full InChI is InChI=1S/C26H28ClFN6O3S/c1-14-32-33-25(37-14)16-5-8-19(29-23(35)18(28)11-15-3-6-17(27)7-4-15)21(12-16)30-24(36)26-31-20-9-10-34(2)13-22(20)38-26/h3-4,6-7,11,16,19,21H,5,8-10,12-13H2,1-2H3,(H,29,35)(H,30,36)/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-(5-methyl-1,3,4-oxadiazol-2-yl)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-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 559.07 g/mol, XLogP of 4.04, 6 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-[[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 is sourced from PubChem (CID 66967045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).