N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide

C25H25N5O5S2 — CID 152951766

IUPACN-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc2nccc(NC(=O)C3CCC(C=NS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1
InChIInChI=1S/C25H25N5O5S2/c1-35-23-9-7-18-24(30-23)19(10-11-26-18)29-25(32)16-4-2-15(3-5-16)13-27-37(33,34)17-6-8-21-20(12-17)28-22(31)14-36-21/h6-13,15-16H,2-5,14H2,1H3,(H,28,31)(H,26,29,32)
InChIKeyUOVNHRADHFAQTN-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.89
Rot. Bonds6

About N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide

N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide (PubChem CID 152951766) has the molecular formula C25H25N5O5S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide
PubChem CID152951766
Molecular FormulaC25H25N5O5S2
Molecular Weight539.64 g/mol
Exact Mass539.13
IUPAC NameN-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc2nccc(NC(=O)C3CCC(C=NS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1
InChIInChI=1S/C25H25N5O5S2/c1-35-23-9-7-18-24(30-23)19(10-11-26-18)29-25(32)16-4-2-15(3-5-16)13-27-37(33,34)17-6-8-21-20(12-17)28-22(31)14-36-21/h6-13,15-16H,2-5,14H2,1H3,(H,28,31)(H,26,29,32)
InChIKeyUOVNHRADHFAQTN-UHFFFAOYSA-N
XLogP3.89
TPSA139.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-[(6-methoxy-1,5-naphthyridin-4-yl)amino]ethenyl]cyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 89311873
N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide;oxalic acid
CID 131726283
6-[(cyclohexylamino)methyl]-4H-1,4-benzothiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid
CID 69377934
(1R,3R,4R)-4-[(7-fluoro-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-3-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide
CID 10414057
(1R,3R,4R)-4-[(7-fluoro-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-3-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;(1S,3S,4S)-4-[(7-fluoro-3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]-3-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide
CID 158104201
(4R)-N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexene-1-carboxamide
CID 91083502
(3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide
CID 10164462
(1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol
CID 142817627
4-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide;oxalic acid
CID 159257059
7-chloro-6-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid
CID 69375921
1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(6-oxo-5H-pyridazino[3,4-b][1,4]thiazin-3-yl)methylamino]cyclohexane-1-carboxamide
CID 10391068
N-[2-[4-(6-methoxy-1,5-naphthyridin-4-yl)-1,4-diazepan-1-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 11283942

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide (CID 152951766) is N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide is COc1ccc2nccc(NC(=O)C3CCC(C=NS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1.
What is the InChIKey of N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide?
The InChIKey is UOVNHRADHFAQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S2/c1-35-23-9-7-18-24(30-23)19(10-11-26-18)29-25(32)16-4-2-15(3-5-16)13-27-37(33,34)17-6-8-21-20(12-17)28-22(31)14-36-21/h6-13,15-16H,2-5,14H2,1H3,(H,28,31)(H,26,29,32).
What are the key properties of N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide?
N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 152951766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).