tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate

C27H33N3O3S — CID 60560756

IUPACtert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)CC1
InChIInChI=1S/C27H33N3O3S/c1-26(2,3)33-25(32)30-16-14-20(15-17-30)28-24(31)27(4,19-10-6-5-7-11-19)18-23-29-21-12-8-9-13-22(21)34-23/h5-13,20H,14-18H2,1-4H3,(H,28,31)
InChIKeyYVQMYORGUYBIFK-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.31
Rot. Bonds5

About tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate (PubChem CID 60560756) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
PubChem CID60560756
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Nametert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)CC1
InChIInChI=1S/C27H33N3O3S/c1-26(2,3)33-25(32)30-16-14-20(15-17-30)28-24(31)27(4,19-10-6-5-7-11-19)18-23-29-21-12-8-9-13-22(21)34-23/h5-13,20H,14-18H2,1-4H3,(H,28,31)
InChIKeyYVQMYORGUYBIFK-UHFFFAOYSA-N
XLogP5.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 119476436
N-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide;dihydrochloride
CID 119476435
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride
CID 119426384
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389
2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900324
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 32890787
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119540157
tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
CID 68574795
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate (CID 60560756) is tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C(C)(Cc2nc3ccccc3s2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate?
The InChIKey is YVQMYORGUYBIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-26(2,3)33-25(32)30-16-14-20(15-17-30)28-24(31)27(4,19-10-6-5-7-11-19)18-23-29-21-12-8-9-13-22(21)34-23/h5-13,20H,14-18H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate has a molecular weight of 479.65 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 60560756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).