N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C27H27N5OS — CID 41077821

IUPACN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1
InChIInChI=1S/C27H27N5OS/c1-19-25(34-27(28-19)20-10-5-4-6-11-20)26(33)29-22-13-9-12-21(18-22)23-14-15-24(31-30-23)32-16-7-2-3-8-17-32/h4-6,9-15,18H,2-3,7-8,16-17H2,1H3,(H,29,33)
InChIKeyWXARFEOGCWPZKB-UHFFFAOYSA-N
MW469.61 g/mol
LogP6.21
Rot. Bonds5

About N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 41077821) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID41077821
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1
InChIInChI=1S/C27H27N5OS/c1-19-25(34-27(28-19)20-10-5-4-6-11-20)26(33)29-22-13-9-12-21(18-22)23-14-15-24(31-30-23)32-16-7-2-3-8-17-32/h4-6,9-15,18H,2-3,7-8,16-17H2,1H3,(H,29,33)
InChIKeyWXARFEOGCWPZKB-UHFFFAOYSA-N
XLogP6.21
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 41077821) is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1.
What is the InChIKey of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is WXARFEOGCWPZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-19-25(34-27(28-19)20-10-5-4-6-11-20)26(33)29-22-13-9-12-21(18-22)23-14-15-24(31-30-23)32-16-7-2-3-8-17-32/h4-6,9-15,18H,2-3,7-8,16-17H2,1H3,(H,29,33).
What are the key properties of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 41077821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).