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

C25H28ClN3O3S — CID 175590960

IUPACtert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2Cl)CC1
InChIInChI=1S/C25H28ClN3O3S/c1-25(2,3)32-24(31)29-12-10-16(11-13-29)14-17-8-9-18(15-19(17)26)22(30)28-23-27-20-6-4-5-7-21(20)33-23/h4-9,15-16H,10-14H2,1-3H3,(H,27,28,30)
InChIKeyBITRTWVCYBHPLM-UHFFFAOYSA-N
MW486.04 g/mol
LogP6.39
Rot. Bonds4

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

tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate (PubChem CID 175590960) has the molecular formula C25H28ClN3O3S and a molecular weight of 486.04 g/mol. Its IUPAC name is tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate
PubChem CID175590960
Molecular FormulaC25H28ClN3O3S
Molecular Weight486.04 g/mol
Exact Mass485.15
IUPAC Nametert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2Cl)CC1
InChIInChI=1S/C25H28ClN3O3S/c1-25(2,3)32-24(31)29-12-10-16(11-13-29)14-17-8-9-18(15-19(17)26)22(30)28-23-27-20-6-4-5-7-21(20)33-23/h4-9,15-16H,10-14H2,1-3H3,(H,27,28,30)
InChIKeyBITRTWVCYBHPLM-UHFFFAOYSA-N
XLogP6.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 164599615
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide
CID 171422794
tert-butyl 4-[[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 150175881
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide
CID 175590967
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373137
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2634004
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate
CID 164599619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate (CID 175590960) is tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate?
The InChIKey is BITRTWVCYBHPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3S/c1-25(2,3)32-24(31)29-12-10-16(11-13-29)14-17-8-9-18(15-19(17)26)22(30)28-23-27-20-6-4-5-7-21(20)33-23/h4-9,15-16H,10-14H2,1-3H3,(H,27,28,30).
What are the key properties of tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]methyl]piperidine-1-carboxylate has a molecular weight of 486.04 g/mol, XLogP of 6.39, 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)-2-chlorophenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175590960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).