N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C20H22N4O5S2 — CID 53081116

IUPACN-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)c1
InChIInChI=1S/C20H22N4O5S2/c1-14-4-6-21-18(12-14)22-31(27,28)15-2-3-16-17(13-15)30-20(26)24(16)7-5-19(25)23-8-10-29-11-9-23/h2-4,6,12-13H,5,7-11H2,1H3,(H,21,22)
InChIKeyXAEXMNISOGPRHN-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.82
Rot. Bonds6

About N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 53081116) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID53081116
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC NameN-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)c1
InChIInChI=1S/C20H22N4O5S2/c1-14-4-6-21-18(12-14)22-31(27,28)15-2-3-16-17(13-15)30-20(26)24(16)7-5-19(25)23-8-10-29-11-9-23/h2-4,6,12-13H,5,7-11H2,1H3,(H,21,22)
InChIKeyXAEXMNISOGPRHN-UHFFFAOYSA-N
XLogP1.82
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081148
N-(2-ethyl-6-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081129
N-(2,3-dimethylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081088
N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081110
N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081139
6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-morpholin-4-yl-3-oxopropyl)-1,3-benzothiazol-2-one
CID 53081101
N-cyclopentyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080995
N-(4-fluoro-2-methylphenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53081054
N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080479
N-(4-methoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080466
N-(4-methylcyclohexyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53081041
N-(furan-2-ylmethyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53081005

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 53081116) is N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1ccnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)c1.
What is the InChIKey of N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is XAEXMNISOGPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-14-4-6-21-18(12-14)22-31(27,28)15-2-3-16-17(13-15)30-20(26)24(16)7-5-19(25)23-8-10-29-11-9-23/h2-4,6,12-13H,5,7-11H2,1H3,(H,21,22).
What are the key properties of N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 462.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-pyridinyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53081116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).