6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C29H34ClFN4O2S — CID 163456326

IUPAC6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESCOc1ccc2ncc(Cl)c(CCN3CCC(C(C)CCCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1
InChIInChI=1S/C29H34ClFN4O2S/c1-18(4-3-5-19-6-9-27-29(33-19)34-28(36)17-38-27)21-10-12-35(16-25(21)31)13-11-22-23-14-20(37-2)7-8-26(23)32-15-24(22)30/h6-9,14-15,18,21,25H,3-5,10-13,16-17H2,1-2H3,(H,33,34,36)/t18?,21?,25-/m1/s1
InChIKeyBKUUFZUJBIMDJW-JBWFSBJDSA-N
MW557.14 g/mol
LogP6.20
Rot. Bonds9

About 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 163456326) has the molecular formula C29H34ClFN4O2S and a molecular weight of 557.14 g/mol. Its IUPAC name is 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID163456326
Molecular FormulaC29H34ClFN4O2S
Molecular Weight557.14 g/mol
Exact Mass556.21
IUPAC Name6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESCOc1ccc2ncc(Cl)c(CCN3CCC(C(C)CCCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1
InChIInChI=1S/C29H34ClFN4O2S/c1-18(4-3-5-19-6-9-27-29(33-19)34-28(36)17-38-27)21-10-12-35(16-25(21)31)13-11-22-23-14-20(37-2)7-8-26(23)32-15-24(22)30/h6-9,14-15,18,21,25H,3-5,10-13,16-17H2,1-2H3,(H,33,34,36)/t18?,21?,25-/m1/s1
InChIKeyBKUUFZUJBIMDJW-JBWFSBJDSA-N
XLogP6.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.14
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one with MolForge

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Related Compounds

6-[[[(3S,4R)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride
CID 68565780
6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 10348121
6-[[[3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68566180
6-[[[(3R)-1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 11670547
7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68568040
6-[[4-[2-(3-methoxyquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 59626887
6-[[[4-fluoro-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68576748
6-[[8-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-oxo-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 11519466
(3S,5R)-4-amino-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]piperidine-3,5-diol
CID 58604205
(3R,4R)-1-[2-(3-chloro-6-methylquinolin-4-yl)ethyl]-3-fluoropiperidin-4-amine
CID 68564957
2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide
CID 59003260
7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
CID 10152299

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 163456326) is 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is COc1ccc2ncc(Cl)c(CCN3CCC(C(C)CCCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1.
What is the InChIKey of 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is BKUUFZUJBIMDJW-JBWFSBJDSA-N. The full InChI is InChI=1S/C29H34ClFN4O2S/c1-18(4-3-5-19-6-9-27-29(33-19)34-28(36)17-38-27)21-10-12-35(16-25(21)31)13-11-22-23-14-20(37-2)7-8-26(23)32-15-24(22)30/h6-9,14-15,18,21,25H,3-5,10-13,16-17H2,1-2H3,(H,33,34,36)/t18?,21?,25-/m1/s1.
What are the key properties of 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 557.14 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 163456326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).