3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea

C32H34ClN5O2S — CID 24852755

IUPAC3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea
SMILESO=C1CC[C@H](NCCN(CCC(c2ccccc2)c2ccccc2)C(=O)Nc2nc(-c3ccccc3)c(Cl)s2)CN1
InChIInChI=1S/C32H34ClN5O2S/c33-30-29(25-14-8-3-9-15-25)36-31(41-30)37-32(40)38(21-19-34-26-16-17-28(39)35-22-26)20-18-27(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-15,26-27,34H,16-22H2,(H,35,39)(H,36,37,40)/t26-/m0/s1
InChIKeyLRRQLSDNKGWVFR-SANMLTNESA-N
MW588.18 g/mol
LogP6.39
Rot. Bonds11

About 3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea

3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea (PubChem CID 24852755) has the molecular formula C32H34ClN5O2S and a molecular weight of 588.18 g/mol. Its IUPAC name is 3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea
PubChem CID24852755
Molecular FormulaC32H34ClN5O2S
Molecular Weight588.18 g/mol
Exact Mass587.21
IUPAC Name3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea
SMILESO=C1CC[C@H](NCCN(CCC(c2ccccc2)c2ccccc2)C(=O)Nc2nc(-c3ccccc3)c(Cl)s2)CN1
InChIInChI=1S/C32H34ClN5O2S/c33-30-29(25-14-8-3-9-15-25)36-31(41-30)37-32(40)38(21-19-34-26-16-17-28(39)35-22-26)20-18-27(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-15,26-27,34H,16-22H2,(H,35,39)(H,36,37,40)/t26-/m0/s1
InChIKeyLRRQLSDNKGWVFR-SANMLTNESA-N
XLogP6.39
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.18
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea?
The IUPAC name of 3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea (CID 24852755) is 3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea?
The canonical SMILES for 3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea is O=C1CC[C@H](NCCN(CCC(c2ccccc2)c2ccccc2)C(=O)Nc2nc(-c3ccccc3)c(Cl)s2)CN1.
What is the InChIKey of 3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea?
The InChIKey is LRRQLSDNKGWVFR-SANMLTNESA-N. The full InChI is InChI=1S/C32H34ClN5O2S/c33-30-29(25-14-8-3-9-15-25)36-31(41-30)37-32(40)38(21-19-34-26-16-17-28(39)35-22-26)20-18-27(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-15,26-27,34H,16-22H2,(H,35,39)(H,36,37,40)/t26-/m0/s1.
What are the key properties of 3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea?
3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea has a molecular weight of 588.18 g/mol, XLogP of 6.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 24852755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).