N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

C19H17N5O2S — CID 4974474

IUPACN-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCC(C)C(C(=O)Nc1nc2ccccc2s1)n1nnc2ccccc2c1=O
InChIInChI=1S/C19H17N5O2S/c1-11(2)16(24-18(26)12-7-3-4-8-13(12)22-23-24)17(25)21-19-20-14-9-5-6-10-15(14)27-19/h3-11,16H,1-2H3,(H,20,21,25)
InChIKeyRFQWCVQEGAVHKR-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.24
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (PubChem CID 4974474) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
PubChem CID4974474
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCC(C)C(C(=O)Nc1nc2ccccc2s1)n1nnc2ccccc2c1=O
InChIInChI=1S/C19H17N5O2S/c1-11(2)16(24-18(26)12-7-3-4-8-13(12)22-23-24)17(25)21-19-20-14-9-5-6-10-15(14)27-19/h3-11,16H,1-2H3,(H,20,21,25)
InChIKeyRFQWCVQEGAVHKR-UHFFFAOYSA-N
XLogP3.24
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 95395042
N-(2-bromophenyl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4901141
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-3-ylbutanamide
CID 4911365
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
N-(1,3-benzothiazol-2-yl)-2-(4-oxoquinazolin-3-yl)propanamide
CID 4907134
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
CID 8928085
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 97266298
ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 53368822
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 40921687

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (CID 4974474) is N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is CC(C)C(C(=O)Nc1nc2ccccc2s1)n1nnc2ccccc2c1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The InChIKey is RFQWCVQEGAVHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-11(2)16(24-18(26)12-7-3-4-8-13(12)22-23-24)17(25)21-19-20-14-9-5-6-10-15(14)27-19/h3-11,16H,1-2H3,(H,20,21,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide has a molecular weight of 379.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is sourced from PubChem (CID 4974474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).