N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide

C21H22F3N5O2S — CID 59251739

IUPACN-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide
SMILESNc1ncc(-c2ccc3nc(NC(=O)CCCN4CCOCC4)sc3c2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O2S/c22-21(23,24)15-10-14(12-26-19(15)25)13-3-4-16-17(11-13)32-20(27-16)28-18(30)2-1-5-29-6-8-31-9-7-29/h3-4,10-12H,1-2,5-9H2,(H2,25,26)(H,27,28,30)
InChIKeySGVKRAMSHKOGQX-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.01
Rot. Bonds6

About N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide

N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide (PubChem CID 59251739) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide.

Molecular Properties

Compound NameN-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide
PubChem CID59251739
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC NameN-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide
SMILESNc1ncc(-c2ccc3nc(NC(=O)CCCN4CCOCC4)sc3c2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O2S/c22-21(23,24)15-10-14(12-26-19(15)25)13-3-4-16-17(11-13)32-20(27-16)28-18(30)2-1-5-29-6-8-31-9-7-29/h3-4,10-12H,1-2,5-9H2,(H2,25,26)(H,27,28,30)
InChIKeySGVKRAMSHKOGQX-UHFFFAOYSA-N
XLogP4.01
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide?
The IUPAC name of N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide (CID 59251739) is N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide.
What is the SMILES notation for N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide?
The canonical SMILES for N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide is Nc1ncc(-c2ccc3nc(NC(=O)CCCN4CCOCC4)sc3c2)cc1C(F)(F)F.
What is the InChIKey of N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide?
The InChIKey is SGVKRAMSHKOGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c22-21(23,24)15-10-14(12-26-19(15)25)13-3-4-16-17(11-13)32-20(27-16)28-18(30)2-1-5-29-6-8-31-9-7-29/h3-4,10-12H,1-2,5-9H2,(H2,25,26)(H,27,28,30).
What are the key properties of N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide?
N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide has a molecular weight of 465.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide is sourced from PubChem (CID 59251739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).