4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide

C22H25N3O2S — CID 25122096

IUPAC4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CO)cs2)cc1
InChIInChI=1S/C22H25N3O2S/c1-2-3-6-17-7-4-5-8-20(17)23-13-16-9-11-18(12-10-16)21(27)25-22-24-19(14-26)15-28-22/h4-5,7-12,15,23,26H,2-3,6,13-14H2,1H3,(H,24,25,27)
InChIKeyDZTRHLLXMPGXQW-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.84
Rot. Bonds9

About 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide

4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 25122096) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID25122096
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CO)cs2)cc1
InChIInChI=1S/C22H25N3O2S/c1-2-3-6-17-7-4-5-8-20(17)23-13-16-9-11-18(12-10-16)21(27)25-22-24-19(14-26)15-28-22/h4-5,7-12,15,23,26H,2-3,6,13-14H2,1H3,(H,24,25,27)
InChIKeyDZTRHLLXMPGXQW-UHFFFAOYSA-N
XLogP4.84
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide (CID 25122096) is 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide is CCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CO)cs2)cc1.
What is the InChIKey of 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is DZTRHLLXMPGXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-2-3-6-17-7-4-5-8-20(17)23-13-16-9-11-18(12-10-16)21(27)25-22-24-19(14-26)15-28-22/h4-5,7-12,15,23,26H,2-3,6,13-14H2,1H3,(H,24,25,27).
What are the key properties of 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide?
4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 395.53 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 25122096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).