4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide

C21H24N4O2S — CID 46947929

IUPAC4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide
SMILESNC(CCc1ccccc1)c1csc(Nc2ccc(C(=O)NCCO)cc2)n1
InChIInChI=1S/C21H24N4O2S/c22-18(11-6-15-4-2-1-3-5-15)19-14-28-21(25-19)24-17-9-7-16(8-10-17)20(27)23-12-13-26/h1-5,7-10,14,18,26H,6,11-13,22H2,(H,23,27)(H,24,25)
InChIKeyVRPPBBLWLKUTPH-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.24
Rot. Bonds9

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

4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide (PubChem CID 46947929) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide
PubChem CID46947929
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide
SMILESNC(CCc1ccccc1)c1csc(Nc2ccc(C(=O)NCCO)cc2)n1
InChIInChI=1S/C21H24N4O2S/c22-18(11-6-15-4-2-1-3-5-15)19-14-28-21(25-19)24-17-9-7-16(8-10-17)20(27)23-12-13-26/h1-5,7-10,14,18,26H,6,11-13,22H2,(H,23,27)(H,24,25)
InChIKeyVRPPBBLWLKUTPH-UHFFFAOYSA-N
XLogP3.24
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide (CID 46947929) is 4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide is NC(CCc1ccccc1)c1csc(Nc2ccc(C(=O)NCCO)cc2)n1.
What is the InChIKey of 4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
The InChIKey is VRPPBBLWLKUTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c22-18(11-6-15-4-2-1-3-5-15)19-14-28-21(25-19)24-17-9-7-16(8-10-17)20(27)23-12-13-26/h1-5,7-10,14,18,26H,6,11-13,22H2,(H,23,27)(H,24,25).
What are the key properties of 4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide has a molecular weight of 396.52 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 46947929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).