4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one

C26H30N2OS — CID 143695995

IUPAC4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one
SMILESCCN(c1nc(CC(CC(=O)Cc2ccccc2)Cc2ccccc2)cs1)C1CC1
InChIInChI=1S/C26H30N2OS/c1-2-28(24-13-14-24)26-27-23(19-30-26)16-22(15-20-9-5-3-6-10-20)18-25(29)17-21-11-7-4-8-12-21/h3-12,19,22,24H,2,13-18H2,1H3
InChIKeyCORZWHALGDGGMU-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.74
Rot. Bonds11

About 4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one

4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one (PubChem CID 143695995) has the molecular formula C26H30N2OS and a molecular weight of 418.61 g/mol. Its IUPAC name is 4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one.

Molecular Properties

Compound Name4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one
PubChem CID143695995
Molecular FormulaC26H30N2OS
Molecular Weight418.61 g/mol
Exact Mass418.21
IUPAC Name4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one
SMILESCCN(c1nc(CC(CC(=O)Cc2ccccc2)Cc2ccccc2)cs1)C1CC1
InChIInChI=1S/C26H30N2OS/c1-2-28(24-13-14-24)26-27-23(19-30-26)16-22(15-20-9-5-3-6-10-20)18-25(29)17-21-11-7-4-8-12-21/h3-12,19,22,24H,2,13-18H2,1H3
InChIKeyCORZWHALGDGGMU-UHFFFAOYSA-N
XLogP5.74
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one?
The IUPAC name of 4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one (CID 143695995) is 4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one.
What is the SMILES notation for 4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one?
The canonical SMILES for 4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one is CCN(c1nc(CC(CC(=O)Cc2ccccc2)Cc2ccccc2)cs1)C1CC1.
What is the InChIKey of 4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one?
The InChIKey is CORZWHALGDGGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2OS/c1-2-28(24-13-14-24)26-27-23(19-30-26)16-22(15-20-9-5-3-6-10-20)18-25(29)17-21-11-7-4-8-12-21/h3-12,19,22,24H,2,13-18H2,1H3.
What are the key properties of 4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one?
4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one has a molecular weight of 418.61 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one is sourced from PubChem (CID 143695995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).