N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

C27H31FN4O2S — CID 138671130

IUPACN-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESC=C(CF)Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)C2
InChIInChI=1S/C27H31FN4O2S/c1-18(16-28)34-27-31-24-17-32(15-12-25(24)35-27)14-11-19-7-9-20(10-8-19)30-26(33)22-4-2-6-23-21(22)5-3-13-29-23/h2-6,13,19-20H,1,7-12,14-17H2,(H,30,33)
InChIKeySEQRFDFQAXQYKM-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.29
Rot. Bonds8

About N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138671130) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138671130
Molecular FormulaC27H31FN4O2S
Molecular Weight494.64 g/mol
Exact Mass494.22
IUPAC NameN-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESC=C(CF)Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)C2
InChIInChI=1S/C27H31FN4O2S/c1-18(16-28)34-27-31-24-17-32(15-12-25(24)35-27)14-11-19-7-9-20(10-8-19)30-26(33)22-4-2-6-23-21(22)5-3-13-29-23/h2-6,13,19-20H,1,7-12,14-17H2,(H,30,33)
InChIKeySEQRFDFQAXQYKM-UHFFFAOYSA-N
XLogP5.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The IUPAC name of N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138671130) is N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is C=C(CF)Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)C2.
What is the InChIKey of N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is SEQRFDFQAXQYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2S/c1-18(16-28)34-27-31-24-17-32(15-12-25(24)35-27)14-11-19-7-9-20(10-8-19)30-26(33)22-4-2-6-23-21(22)5-3-13-29-23/h2-6,13,19-20H,1,7-12,14-17H2,(H,30,33).
What are the key properties of N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3-fluoroprop-1-en-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138671130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).