N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C14H18ClN3O2S — CID 119495535

IUPACN-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCC(N)CCNC(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C14H18ClN3O2S/c1-8(16)4-5-17-13(19)7-12-14(20)18-10-6-9(15)2-3-11(10)21-12/h2-3,6,8,12H,4-5,7,16H2,1H3,(H,17,19)(H,18,20)
InChIKeyBFBMBKFMKCEPHX-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.00
Rot. Bonds5

About N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 119495535) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID119495535
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC NameN-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCC(N)CCNC(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C14H18ClN3O2S/c1-8(16)4-5-17-13(19)7-12-14(20)18-10-6-9(15)2-3-11(10)21-12/h2-3,6,8,12H,4-5,7,16H2,1H3,(H,17,19)(H,18,20)
InChIKeyBFBMBKFMKCEPHX-UHFFFAOYSA-N
XLogP2.00
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenoxypropyl)acetamide
CID 51286535
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide
CID 55951651
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
CID 51332737
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
N-[2-(2,4-dichlorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9246535
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 134037676
(2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid
CID 120614277
ethyl 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 2918421
ethyl 2-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 1188525

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 119495535) is N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is CC(N)CCNC(=O)CC1Sc2ccc(Cl)cc2NC1=O.
What is the InChIKey of N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is BFBMBKFMKCEPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-8(16)4-5-17-13(19)7-12-14(20)18-10-6-9(15)2-3-11(10)21-12/h2-3,6,8,12H,4-5,7,16H2,1H3,(H,17,19)(H,18,20).
What are the key properties of N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 327.84 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 119495535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).