N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide

C28H25N5O2S — CID 24630817

IUPACN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1-c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C28H25N5O2S/c34-27(30-22-10-11-25-26(18-22)36-28(31-25)32-14-16-35-17-15-32)24-5-2-1-4-23(24)21-8-6-20(7-9-21)19-33-13-3-12-29-33/h1-13,18H,14-17,19H2,(H,30,34)
InChIKeyDXAUVFPKMZWYOZ-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.30
Rot. Bonds6

About N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide (PubChem CID 24630817) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
PubChem CID24630817
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1-c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C28H25N5O2S/c34-27(30-22-10-11-25-26(18-22)36-28(31-25)32-14-16-35-17-15-32)24-5-2-1-4-23(24)21-8-6-20(7-9-21)19-33-13-3-12-29-33/h1-13,18H,14-17,19H2,(H,30,34)
InChIKeyDXAUVFPKMZWYOZ-UHFFFAOYSA-N
XLogP5.30
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)naphthalene-1-carboxamide
CID 9405180
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 134036027
2,5-dichloro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 37040838
2-(2-amino-2-oxoethyl)sulfanyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 55432876
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 46520819
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide
CID 55756487
4-chloro-2-fluoro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 25499411
N-(3-fluoro-4-methylphenyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630593
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24684483
1-benzyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 24624581
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)furan-3-carboxamide
CID 27021882

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide (CID 24630817) is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide is O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1-c1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
The InChIKey is DXAUVFPKMZWYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c34-27(30-22-10-11-25-26(18-22)36-28(31-25)32-14-16-35-17-15-32)24-5-2-1-4-23(24)21-8-6-20(7-9-21)19-33-13-3-12-29-33/h1-13,18H,14-17,19H2,(H,30,34).
What are the key properties of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide?
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide has a molecular weight of 495.61 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 24630817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).