tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate

C20H30N4O2S — CID 58727150

IUPACtert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCCNc2nsc3ccccc23)CC1
InChIInChI=1S/C20H30N4O2S/c1-20(2,3)26-19(25)24-13-9-15(10-14-24)21-11-6-12-22-18-16-7-4-5-8-17(16)27-23-18/h4-5,7-8,15,21H,6,9-14H2,1-3H3,(H,22,23)
InChIKeyXFMFTVYPTQTSPQ-UHFFFAOYSA-N
MW390.55 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate

tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate (PubChem CID 58727150) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate
PubChem CID58727150
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Nametert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCCNc2nsc3ccccc23)CC1
InChIInChI=1S/C20H30N4O2S/c1-20(2,3)26-19(25)24-13-9-15(10-14-24)21-11-6-12-22-18-16-7-4-5-8-17(16)27-23-18/h4-5,7-8,15,21H,6,9-14H2,1-3H3,(H,22,23)
InChIKeyXFMFTVYPTQTSPQ-UHFFFAOYSA-N
XLogP4.09
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57436552
tert-butyl 4-(4-methylpentylamino)piperidine-1-carboxylate
CID 61044256
tert-butyl 4-(4-hydroxypentylamino)piperidine-1-carboxylate
CID 107267903
tert-butyl 4-(furan-2-ylmethylamino)piperidine-1-carboxylate;hydrochloride
CID 75365791
tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate
CID 99853627
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67469833
tert-butyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43652168
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-[2-(2-amino-3-pyridinyl)ethylamino]piperidine-1-carboxylate
CID 68535771
tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate
CID 89193788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate (CID 58727150) is tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCCCNc2nsc3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate?
The InChIKey is XFMFTVYPTQTSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-20(2,3)26-19(25)24-13-9-15(10-14-24)21-11-6-12-22-18-16-7-4-5-8-17(16)27-23-18/h4-5,7-8,15,21H,6,9-14H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate?
tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate has a molecular weight of 390.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58727150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).