6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one

C27H31ClN4O3S — CID 69400957

IUPAC6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2ncc(Cl)c(C(O)CC(NCc3ccc4c(c3)NC(=O)CS4)C3CCCNC3)c2c1
InChIInChI=1S/C27H31ClN4O3S/c1-35-18-5-6-21-19(10-18)27(20(28)14-31-21)24(33)11-22(17-3-2-8-29-13-17)30-12-16-4-7-25-23(9-16)32-26(34)15-36-25/h4-7,9-10,14,17,22,24,29-30,33H,2-3,8,11-13,15H2,1H3,(H,32,34)
InChIKeyVCXPYRTWYXLNFW-UHFFFAOYSA-N
MW527.09 g/mol
LogP4.52
Rot. Bonds8

About 6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one

6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 69400957) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is 6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID69400957
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Name6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2ncc(Cl)c(C(O)CC(NCc3ccc4c(c3)NC(=O)CS4)C3CCCNC3)c2c1
InChIInChI=1S/C27H31ClN4O3S/c1-35-18-5-6-21-19(10-18)27(20(28)14-31-21)24(33)11-22(17-3-2-8-29-13-17)30-12-16-4-7-25-23(9-16)32-26(34)15-36-25/h4-7,9-10,14,17,22,24,29-30,33H,2-3,8,11-13,15H2,1H3,(H,32,34)
InChIKeyVCXPYRTWYXLNFW-UHFFFAOYSA-N
XLogP4.52
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.09
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
CID 69439334
6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
CID 58989612
6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 69402730
6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989682
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 91351616
6-[[[3-hydroxy-3-(3-methoxyquinoxalin-5-yl)-1-piperidin-3-ylpropyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 69440581
6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 82476497
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid
CID 23139364
6-[[[1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 86730703
N-[(4-methoxyphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771492
6-[[[3-hydroxy-3-(3-methoxyquinolin-5-yl)-1-piperidin-3-ylpropyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 69432638
N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide
CID 58989629

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one (CID 69400957) is 6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one is COc1ccc2ncc(Cl)c(C(O)CC(NCc3ccc4c(c3)NC(=O)CS4)C3CCCNC3)c2c1.
What is the InChIKey of 6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is VCXPYRTWYXLNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-35-18-5-6-21-19(10-18)27(20(28)14-31-21)24(33)11-22(17-3-2-8-29-13-17)30-12-16-4-7-25-23(9-16)32-26(34)15-36-25/h4-7,9-10,14,17,22,24,29-30,33H,2-3,8,11-13,15H2,1H3,(H,32,34).
What are the key properties of 6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one?
6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 527.09 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 69400957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).