4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide

C26H33N3O2S — CID 11546915

IUPAC4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
SMILESCCCCN(Cc1ccc(C(=O)NCC(C)C)cc1)c1nc(-c2ccccc2OC)cs1
InChIInChI=1S/C26H33N3O2S/c1-5-6-15-29(17-20-11-13-21(14-12-20)25(30)27-16-19(2)3)26-28-23(18-32-26)22-9-7-8-10-24(22)31-4/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,27,30)
InChIKeyOLHZBPIODPNHSF-UHFFFAOYSA-N
MW451.64 g/mol
LogP6.01
Rot. Bonds11

About 4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide

4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 11546915) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
PubChem CID11546915
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
SMILESCCCCN(Cc1ccc(C(=O)NCC(C)C)cc1)c1nc(-c2ccccc2OC)cs1
InChIInChI=1S/C26H33N3O2S/c1-5-6-15-29(17-20-11-13-21(14-12-20)25(30)27-16-19(2)3)26-28-23(18-32-26)22-9-7-8-10-24(22)31-4/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,27,30)
InChIKeyOLHZBPIODPNHSF-UHFFFAOYSA-N
XLogP6.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide (CID 11546915) is 4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide is CCCCN(Cc1ccc(C(=O)NCC(C)C)cc1)c1nc(-c2ccccc2OC)cs1.
What is the InChIKey of 4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is OLHZBPIODPNHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-5-6-15-29(17-20-11-13-21(14-12-20)25(30)27-16-19(2)3)26-28-23(18-32-26)22-9-7-8-10-24(22)31-4/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,27,30).
What are the key properties of 4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?
4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 451.64 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 11546915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).