N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride

C24H26ClFN6O4S — CID 44529346

IUPACN-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1.Cl
InChIInChI=1S/C24H25FN6O4S.ClH/c1-35-21-5-3-16-22(30-21)13(14(25)10-26-16)6-8-31-9-7-15(18(32)11-31)28-24(34)17-2-4-19-23(27-17)29-20(33)12-36-19;/h2-5,10,15,18,32H,6-9,11-12H2,1H3,(H,28,34)(H,27,29,33);1H/t15-,18+;/m0./s1
InChIKeyRQGAHISEJZJCKG-QVNYQEOOSA-N
MW549.03 g/mol
LogP2.05
Rot. Bonds6

About N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride

N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride (PubChem CID 44529346) has the molecular formula C24H26ClFN6O4S and a molecular weight of 549.03 g/mol. Its IUPAC name is N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride
PubChem CID44529346
Molecular FormulaC24H26ClFN6O4S
Molecular Weight549.03 g/mol
Exact Mass548.14
IUPAC NameN-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1.Cl
InChIInChI=1S/C24H25FN6O4S.ClH/c1-35-21-5-3-16-22(30-21)13(14(25)10-26-16)6-8-31-9-7-15(18(32)11-31)28-24(34)17-2-4-19-23(27-17)29-20(33)12-36-19;/h2-5,10,15,18,32H,6-9,11-12H2,1H3,(H,28,34)(H,27,29,33);1H/t15-,18+;/m0./s1
InChIKeyRQGAHISEJZJCKG-QVNYQEOOSA-N
XLogP2.05
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride (CID 44529346) is N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride is COc1ccc2ncc(F)c(CCN3CC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1.Cl.
What is the InChIKey of N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride?
The InChIKey is RQGAHISEJZJCKG-QVNYQEOOSA-N. The full InChI is InChI=1S/C24H25FN6O4S.ClH/c1-35-21-5-3-16-22(30-21)13(14(25)10-26-16)6-8-31-9-7-15(18(32)11-31)28-24(34)17-2-4-19-23(27-17)29-20(33)12-36-19;/h2-5,10,15,18,32H,6-9,11-12H2,1H3,(H,28,34)(H,27,29,33);1H/t15-,18+;/m0./s1.
What are the key properties of N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride?
N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride has a molecular weight of 549.03 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 44529346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).