3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide

C25H25N3O2S — CID 16939256

IUPAC3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)CCOc3ccccc3)nc12
InChIInChI=1S/C25H25N3O2S/c1-18(2)21-11-6-12-22-24(21)27-25(31-22)28(17-19-8-7-14-26-16-19)23(29)13-15-30-20-9-4-3-5-10-20/h3-12,14,16,18H,13,15,17H2,1-2H3
InChIKeyCQDRARHWDFBXCS-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.82
Rot. Bonds8

About 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide

3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 16939256) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
PubChem CID16939256
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)CCOc3ccccc3)nc12
InChIInChI=1S/C25H25N3O2S/c1-18(2)21-11-6-12-22-24(21)27-25(31-22)28(17-19-8-7-14-26-16-19)23(29)13-15-30-20-9-4-3-5-10-20/h3-12,14,16,18H,13,15,17H2,1-2H3
InChIKeyCQDRARHWDFBXCS-UHFFFAOYSA-N
XLogP5.82
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxy-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 40508231
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 16939124
4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43965774
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 8670797
2,2-diphenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43965775
4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43965761
4-(4-chlorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 43965792
3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16939233
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 16939244
2-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40700444
7-ethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 16939346
3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 43965766

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide (CID 16939256) is 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)CCOc3ccccc3)nc12.
What is the InChIKey of 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is CQDRARHWDFBXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-18(2)21-11-6-12-22-24(21)27-25(31-22)28(17-19-8-7-14-26-16-19)23(29)13-15-30-20-9-4-3-5-10-20/h3-12,14,16,18H,13,15,17H2,1-2H3.
What are the key properties of 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 431.56 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 16939256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).