N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C27H27N3OS — CID 16841770

About N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 16841770) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 16841770
• Molecular Formula: C27H27N3OS
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.19
• IUPAC Name: N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• SMILES: CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)CCCC4)nc12
• InChI: InChI=1S/C27H27N3OS/c1-18(2)23-10-5-11-24-25(23)29-27(32-24)30(17-19-7-6-14-28-16-19)26(31)22-13-12-20-8-3-4-9-21(20)15-22/h5-7,10-16,18H,3-4,8-9,17H2,1-2H3
• InChIKey: YJABWTURCANAMA-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 16841770) is N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)CCCC4)nc12.

What is the InChIKey of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The InChIKey is YJABWTURCANAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-18(2)23-10-5-11-24-25(23)29-27(32-24)30(17-19-7-6-14-28-16-19)26(31)22-13-12-20-8-3-4-9-21(20)15-22/h5-7,10-16,18H,3-4,8-9,17H2,1-2H3.

What are the key properties of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 16841770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).