tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate

C15H21N3O2S — CID 115613159

IUPACtert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1snc2ccccc12
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)20-14(19)17-10-6-9-16-13-11-7-4-5-8-12(11)18-21-13/h4-5,7-8,16H,6,9-10H2,1-3H3,(H,17,19)
InChIKeyGQCDNVDBWOIRLM-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate

tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate (PubChem CID 115613159) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
PubChem CID115613159
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nametert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1snc2ccccc12
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)20-14(19)17-10-6-9-16-13-11-7-4-5-8-12(11)18-21-13/h4-5,7-8,16H,6,9-10H2,1-3H3,(H,17,19)
InChIKeyGQCDNVDBWOIRLM-UHFFFAOYSA-N
XLogP3.62
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-[3-[(3-aminoquinolin-4-yl)amino]propyl]carbamate
CID 66958404
tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
CID 103204542
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate
CID 57437795
5-(2,1-benzothiazol-3-ylamino)pentan-1-ol
CID 107302591
N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine
CID 115613150
N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine
CID 66356346
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
CID 57162552
2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol
CID 113362580
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[4-(acridin-9-ylamino)butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10963962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate (CID 115613159) is tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1snc2ccccc12.
What is the InChIKey of tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate?
The InChIKey is GQCDNVDBWOIRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-15(2,3)20-14(19)17-10-6-9-16-13-11-7-4-5-8-12(11)18-21-13/h4-5,7-8,16H,6,9-10H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate?
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate has a molecular weight of 307.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate is sourced from PubChem (CID 115613159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).