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

C27H33FN4O2S — CID 138671128

IUPACN-[4-[2-[2-(2-fluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESCC(F)COc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)C2
InChIInChI=1S/C27H33FN4O2S/c1-18(28)17-34-27-31-24-16-32(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/h2-6,13,18-20H,7-12,14-17H2,1H3,(H,30,33)
InChIKeyHLRUGEIMWWGEEW-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.17
Rot. Bonds8

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

N-[4-[2-[2-(2-fluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138671128) has the molecular formula C27H33FN4O2S and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[4-[2-[2-(2-fluoropropoxy)-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-(2-fluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138671128
Molecular FormulaC27H33FN4O2S
Molecular Weight496.65 g/mol
Exact Mass496.23
IUPAC NameN-[4-[2-[2-(2-fluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESCC(F)COc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)C2
InChIInChI=1S/C27H33FN4O2S/c1-18(28)17-34-27-31-24-16-32(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/h2-6,13,18-20H,7-12,14-17H2,1H3,(H,30,33)
InChIKeyHLRUGEIMWWGEEW-UHFFFAOYSA-N
XLogP5.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2-fluoropropoxy)-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-(2-fluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138671128) is N-[4-[2-[2-(2-fluoropropoxy)-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-(2-fluoropropoxy)-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-(2-fluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is CC(F)COc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4ncccc34)CC1)C2.
What is the InChIKey of N-[4-[2-[2-(2-fluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is HLRUGEIMWWGEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2S/c1-18(28)17-34-27-31-24-16-32(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/h2-6,13,18-20H,7-12,14-17H2,1H3,(H,30,33).
What are the key properties of N-[4-[2-[2-(2-fluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(2-fluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 496.65 g/mol, XLogP of 5.17, 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-(2-fluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138671128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).