2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide

C25H28N4OS — CID 170294242

IUPAC2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
SMILESCc1ccc2sc(C3CC4(CC(NC(=O)c5ccnc(N(C)C6CC6)c5)C4)C3)nc2c1
InChIInChI=1S/C25H28N4OS/c1-15-3-6-21-20(9-15)28-24(31-21)17-11-25(12-17)13-18(14-25)27-23(30)16-7-8-26-22(10-16)29(2)19-4-5-19/h3,6-10,17-19H,4-5,11-14H2,1-2H3,(H,27,30)
InChIKeyHMXZVJGRFNIPAS-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.05
Rot. Bonds5

About 2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide

2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide (PubChem CID 170294242) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
PubChem CID170294242
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
SMILESCc1ccc2sc(C3CC4(CC(NC(=O)c5ccnc(N(C)C6CC6)c5)C4)C3)nc2c1
InChIInChI=1S/C25H28N4OS/c1-15-3-6-21-20(9-15)28-24(31-21)17-11-25(12-17)13-18(14-25)27-23(30)16-7-8-26-22(10-16)29(2)19-4-5-19/h3,6-10,17-19H,4-5,11-14H2,1-2H3,(H,27,30)
InChIKeyHMXZVJGRFNIPAS-UHFFFAOYSA-N
XLogP5.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide (CID 170294242) is 2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide is Cc1ccc2sc(C3CC4(CC(NC(=O)c5ccnc(N(C)C6CC6)c5)C4)C3)nc2c1.
What is the InChIKey of 2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?
The InChIKey is HMXZVJGRFNIPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-15-3-6-21-20(9-15)28-24(31-21)17-11-25(12-17)13-18(14-25)27-23(30)16-7-8-26-22(10-16)29(2)19-4-5-19/h3,6-10,17-19H,4-5,11-14H2,1-2H3,(H,27,30).
What are the key properties of 2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?
2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170294242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).