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

C23H27N3O2S — CID 145488971

IUPAC4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CCO)cs2)cc1
InChIInChI=1S/C23H27N3O2S/c1-2-3-6-18-7-4-5-8-21(18)24-15-17-9-11-19(12-10-17)22(28)26-23-25-20(13-14-27)16-29-23/h4-5,7-12,16,24,27H,2-3,6,13-15H2,1H3,(H,25,26,28)
InChIKeyNNORYSPOAZXKSD-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.88
Rot. Bonds10

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

4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 145488971) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID145488971
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CCO)cs2)cc1
InChIInChI=1S/C23H27N3O2S/c1-2-3-6-18-7-4-5-8-21(18)24-15-17-9-11-19(12-10-17)22(28)26-23-25-20(13-14-27)16-29-23/h4-5,7-12,16,24,27H,2-3,6,13-15H2,1H3,(H,25,26,28)
InChIKeyNNORYSPOAZXKSD-UHFFFAOYSA-N
XLogP4.88
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.88
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-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide (CID 145488971) is 4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide is CCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CCO)cs2)cc1.
What is the InChIKey of 4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is NNORYSPOAZXKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-2-3-6-18-7-4-5-8-21(18)24-15-17-9-11-19(12-10-17)22(28)26-23-25-20(13-14-27)16-29-23/h4-5,7-12,16,24,27H,2-3,6,13-15H2,1H3,(H,25,26,28).
What are the key properties of 4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide?
4-[(2-butylanilino)methyl]-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 409.56 g/mol, XLogP of 4.88, 10 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-(2-hydroxyethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 145488971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).