tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate

C25H29N3O3S — CID 164599615

IUPACtert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H29N3O3S/c1-25(2,3)31-24(30)28-14-12-18(13-15-28)16-17-8-10-19(11-9-17)22(29)27-23-26-20-6-4-5-7-21(20)32-23/h4-11,18H,12-16H2,1-3H3,(H,26,27,29)
InChIKeyILQBMSZIUWQOEI-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.74
Rot. Bonds4

About tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 164599615) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID164599615
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nametert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H29N3O3S/c1-25(2,3)31-24(30)28-14-12-18(13-15-28)16-17-8-10-19(11-9-17)22(29)27-23-26-20-6-4-5-7-21(20)32-23/h4-11,18H,12-16H2,1-3H3,(H,26,27,29)
InChIKeyILQBMSZIUWQOEI-UHFFFAOYSA-N
XLogP5.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate
CID 175590960
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide
CID 171422794
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide
CID 175590967
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
2,2,2-trifluoroethyl 4-(1,3-benzothiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 17491150
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboxamide
CID 164599593
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate (CID 164599615) is tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is ILQBMSZIUWQOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-25(2,3)31-24(30)28-14-12-18(13-15-28)16-17-8-10-19(11-9-17)22(29)27-23-26-20-6-4-5-7-21(20)32-23/h4-11,18H,12-16H2,1-3H3,(H,26,27,29).
What are the key properties of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 164599615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).