benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate

C30H29N3O3S — CID 23600702

IUPACbenzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C30H29N3O3S/c34-27(32-28-31-26(22-37-28)24-12-6-2-7-13-24)20-30(25-14-8-3-9-15-25)16-18-33(19-17-30)29(35)36-21-23-10-4-1-5-11-23/h1-15,22H,16-21H2,(H,31,32,34)
InChIKeyQSSXBJNWAYEWBV-UHFFFAOYSA-N
MW511.65 g/mol
LogP6.51
Rot. Bonds7

About benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 23600702) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID23600702
Molecular FormulaC30H29N3O3S
Molecular Weight511.65 g/mol
Exact Mass511.19
IUPAC Namebenzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C30H29N3O3S/c34-27(32-28-31-26(22-37-28)24-12-6-2-7-13-24)20-30(25-14-8-3-9-15-25)16-18-33(19-17-30)29(35)36-21-23-10-4-1-5-11-23/h1-15,22H,16-21H2,(H,31,32,34)
InChIKeyQSSXBJNWAYEWBV-UHFFFAOYSA-N
XLogP6.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600701
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600706
benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600714
benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen
CID 142821438
benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600727
benzyl 4-[[(4-phenyl-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933656
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
1-[3-(4-fluorophenyl)propanoyl]-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 23600320
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-phenylmethoxyacetamide
CID 25026752

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate (CID 23600702) is benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate is O=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is QSSXBJNWAYEWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3S/c34-27(32-28-31-26(22-37-28)24-12-6-2-7-13-24)20-30(25-14-8-3-9-15-25)16-18-33(19-17-30)29(35)36-21-23-10-4-1-5-11-23/h1-15,22H,16-21H2,(H,31,32,34).
What are the key properties of benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 511.65 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 23600702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).