N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C22H27N3O3S — CID 46692231

IUPACN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)C(CNC(=O)c1ccc2c(c1)NC(=O)CS2)c1cccc(OC)c1
InChIInChI=1S/C22H27N3O3S/c1-4-25(5-2)19(15-7-6-8-17(11-15)28-3)13-23-22(27)16-9-10-20-18(12-16)24-21(26)14-29-20/h6-12,19H,4-5,13-14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyUBPAVZXKXMNRFM-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.55
Rot. Bonds8

About N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46692231) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46692231
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCN(CC)C(CNC(=O)c1ccc2c(c1)NC(=O)CS2)c1cccc(OC)c1
InChIInChI=1S/C22H27N3O3S/c1-4-25(5-2)19(15-7-6-8-17(11-15)28-3)13-23-22(27)16-9-10-20-18(12-16)24-21(26)14-29-20/h6-12,19H,4-5,13-14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyUBPAVZXKXMNRFM-UHFFFAOYSA-N
XLogP3.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-2-phenylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51153640
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 51283235
3-amino-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 119837714
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3,4-difluorobenzamide
CID 46545764
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27740820
2-methoxy-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
CID 106107780
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 55527244
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 51283227
N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 30546325
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
1-amino-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119837675
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 134032738

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46692231) is N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCN(CC)C(CNC(=O)c1ccc2c(c1)NC(=O)CS2)c1cccc(OC)c1.
What is the InChIKey of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is UBPAVZXKXMNRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-25(5-2)19(15-7-6-8-17(11-15)28-3)13-23-22(27)16-9-10-20-18(12-16)24-21(26)14-29-20/h6-12,19H,4-5,13-14H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46692231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).