N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C19H19ClN4O3S — CID 55961543

IUPACN-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCC(NC(=O)CC1Sc2ccc(Cl)cc2NC1=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C19H19ClN4O3S/c1-10(11-2-5-13(6-3-11)23-19(21)27)22-17(25)9-16-18(26)24-14-8-12(20)4-7-15(14)28-16/h2-8,10,16H,9H2,1H3,(H,22,25)(H,24,26)(H3,21,23,27)
InChIKeyDMBGMNUELPNLRS-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.51
Rot. Bonds5

About N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 55961543) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID55961543
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC NameN-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCC(NC(=O)CC1Sc2ccc(Cl)cc2NC1=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C19H19ClN4O3S/c1-10(11-2-5-13(6-3-11)23-19(21)27)22-17(25)9-16-18(26)24-14-8-12(20)4-7-15(14)28-16/h2-8,10,16H,9H2,1H3,(H,22,25)(H,24,26)(H3,21,23,27)
InChIKeyDMBGMNUELPNLRS-UHFFFAOYSA-N
XLogP3.51
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyridin-3-ylethyl)acetamide
CID 16613109
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 40791931
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
CID 7220977
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006980
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006978
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55960303
(2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid
CID 120614277
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 55961543) is N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is CC(NC(=O)CC1Sc2ccc(Cl)cc2NC1=O)c1ccc(NC(N)=O)cc1.
What is the InChIKey of N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is DMBGMNUELPNLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-10(11-2-5-13(6-3-11)23-19(21)27)22-17(25)9-16-18(26)24-14-8-12(20)4-7-15(14)28-16/h2-8,10,16H,9H2,1H3,(H,22,25)(H,24,26)(H3,21,23,27).
What are the key properties of N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 418.91 g/mol, XLogP of 3.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 55961543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).