N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide

C21H20N6O2S — CID 134036027

IUPACN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESO=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H20N6O2S/c28-20(16-3-1-15(2-4-16)12-27-14-22-13-23-27)24-17-5-6-18-19(11-17)30-21(25-18)26-7-9-29-10-8-26/h1-6,11,13-14H,7-10,12H2,(H,24,28)
InChIKeyVOUXYFRLSHWCGD-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.03
Rot. Bonds5

About N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 134036027) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID134036027
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESO=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H20N6O2S/c28-20(16-3-1-15(2-4-16)12-27-14-22-13-23-27)24-17-5-6-18-19(11-17)30-21(25-18)26-7-9-29-10-8-26/h1-6,11,13-14H,7-10,12H2,(H,24,28)
InChIKeyVOUXYFRLSHWCGD-UHFFFAOYSA-N
XLogP3.03
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599697
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)furan-3-carboxamide
CID 27021882
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630817
1-benzyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 24624581
6-morpholin-4-yl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide
CID 24609066
2,5-dichloro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 37040838
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
4-chloro-2-fluoro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 25499411
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 9166050
N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 134036027) is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide is O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is VOUXYFRLSHWCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c28-20(16-3-1-15(2-4-16)12-27-14-22-13-23-27)24-17-5-6-18-19(11-17)30-21(25-18)26-7-9-29-10-8-26/h1-6,11,13-14H,7-10,12H2,(H,24,28).
What are the key properties of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 420.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 134036027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).