2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide

C22H25N3O2S — CID 20889759

IUPAC2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESCCC(Cc1ccccc1)NC(=O)c1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C22H25N3O2S/c1-2-18(14-16-6-4-3-5-7-16)23-21(26)17-8-9-19-20(15-17)28-22(24-19)25-10-12-27-13-11-25/h3-9,15,18H,2,10-14H2,1H3,(H,23,26)
InChIKeyNOTVJHILGTTXLT-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.88
Rot. Bonds6

About 2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide

2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 20889759) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID20889759
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESCCC(Cc1ccccc1)NC(=O)c1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C22H25N3O2S/c1-2-18(14-16-6-4-3-5-7-16)23-21(26)17-8-9-19-20(15-17)28-22(24-19)25-10-12-27-13-11-25/h3-9,15,18H,2,10-14H2,1H3,(H,23,26)
InChIKeyNOTVJHILGTTXLT-UHFFFAOYSA-N
XLogP3.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide (CID 20889759) is 2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide is CCC(Cc1ccccc1)NC(=O)c1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of 2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is NOTVJHILGTTXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-2-18(14-16-6-4-3-5-7-16)23-21(26)17-8-9-19-20(15-17)28-22(24-19)25-10-12-27-13-11-25/h3-9,15,18H,2,10-14H2,1H3,(H,23,26).
What are the key properties of 2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide?
2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N-(1-phenylbutan-2-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 20889759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).