2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide

C26H30N4O2S — CID 87370718

IUPAC2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCCC1C(=O)Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1
InChIInChI=1S/C26H30N4O2S/c1-26(2,3)29-25(32)30-16-10-15-20(30)23(31)28-24-27-22(19-13-8-5-9-14-19)21(33-24)17-18-11-6-4-7-12-18/h4-9,11-14,20H,10,15-17H2,1-3H3,(H,29,32)(H,27,28,31)
InChIKeyNXTNGIDMKHPBAB-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.31
Rot. Bonds5

About 2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide

2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide (PubChem CID 87370718) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
PubChem CID87370718
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCCC1C(=O)Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1
InChIInChI=1S/C26H30N4O2S/c1-26(2,3)29-25(32)30-16-10-15-20(30)23(31)28-24-27-22(19-13-8-5-9-14-19)21(33-24)17-18-11-6-4-7-12-18/h4-9,11-14,20H,10,15-17H2,1-3H3,(H,29,32)(H,27,28,31)
InChIKeyNXTNGIDMKHPBAB-UHFFFAOYSA-N
XLogP5.31
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 87377334
N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)piperidine-2-carboxamide
CID 76552217
(2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide
CID 141255924
1-N-tert-butyl-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 3600547
(2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 87395330
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-butanoylpyrrolidine-2-carboxamide
CID 112845098
methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 89108183
N-[1-[(5-benzyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]-3,4-dimethylbenzamide
CID 59158602
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
CID 3974371
(2S)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2475120
1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4590207
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide (CID 87370718) is 2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide is CC(C)(C)NC(=O)N1CCCC1C(=O)Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1.
What is the InChIKey of 2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide?
The InChIKey is NXTNGIDMKHPBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-26(2,3)29-25(32)30-16-10-15-20(30)23(31)28-24-27-22(19-13-8-5-9-14-19)21(33-24)17-18-11-6-4-7-12-18/h4-9,11-14,20H,10,15-17H2,1-3H3,(H,29,32)(H,27,28,31).
What are the key properties of 2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide?
2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-N-tert-butylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 87370718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).