tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C25H34N4O3S — CID 3475463

IUPACtert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(=O)NC3CCN(Cc4ccccc4)C3)cs2)CC1
InChIInChI=1S/C25H34N4O3S/c1-25(2,3)32-24(31)29-13-9-19(10-14-29)23-27-21(17-33-23)22(30)26-20-11-12-28(16-20)15-18-7-5-4-6-8-18/h4-8,17,19-20H,9-16H2,1-3H3,(H,26,30)
InChIKeyIYZJOLSAKNNBJM-UHFFFAOYSA-N
MW470.64 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 3475463) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID3475463
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Nametert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(=O)NC3CCN(Cc4ccccc4)C3)cs2)CC1
InChIInChI=1S/C25H34N4O3S/c1-25(2,3)32-24(31)29-13-9-19(10-14-29)23-27-21(17-33-23)22(30)26-20-11-12-28(16-20)15-18-7-5-4-6-8-18/h4-8,17,19-20H,9-16H2,1-3H3,(H,26,30)
InChIKeyIYZJOLSAKNNBJM-UHFFFAOYSA-N
XLogP4.26
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862421
N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3699445
N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3858098
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799
tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59208582
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 18291363
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
CID 72893525
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl 4-[4-[(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25027098
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 27673424
ethyl 4-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 5091991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 3475463) is tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(C(=O)NC3CCN(Cc4ccccc4)C3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is IYZJOLSAKNNBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-25(2,3)32-24(31)29-13-9-19(10-14-29)23-27-21(17-33-23)22(30)26-20-11-12-28(16-20)15-18-7-5-4-6-8-18/h4-8,17,19-20H,9-16H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 470.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3475463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).