tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate

C15H27N3O2S — CID 81337805

IUPACtert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate
SMILESCc1nc(C)c(C(C)NCCCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C15H27N3O2S/c1-10(13-11(2)18-12(3)21-13)16-8-7-9-17-14(19)20-15(4,5)6/h10,16H,7-9H2,1-6H3,(H,17,19)
InChIKeyKRQFMWWCELZKQE-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate

tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate (PubChem CID 81337805) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate
PubChem CID81337805
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Nametert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate
SMILESCc1nc(C)c(C(C)NCCCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C15H27N3O2S/c1-10(13-11(2)18-12(3)21-13)16-8-7-9-17-14(19)20-15(4,5)6/h10,16H,7-9H2,1-6H3,(H,17,19)
InChIKeyKRQFMWWCELZKQE-UHFFFAOYSA-N
XLogP3.33
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.33
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-[2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbutyl]carbamate
CID 107253936
tert-butyl 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-4-oxobutanoate
CID 106707199
tert-butyl N-[3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]propyl]carbamate
CID 103781144
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]ethyl carbamate
CID 83210951
potassium 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 178172421
tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate
CID 106282437
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
CID 107241253
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N',N'-diethylpropane-1,3-diamine
CID 55241750
N-[2-(2-aminoethoxy)ethyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 79479475
tert-butyl N-[3-(2-methylpropylamino)propyl]carbamate
CID 59722489
tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
CID 103781090
tert-butyl N-[3-(pentan-2-ylamino)propyl]carbamate
CID 81344324

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate (CID 81337805) is tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate is Cc1nc(C)c(C(C)NCCCNC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate?
The InChIKey is KRQFMWWCELZKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-10(13-11(2)18-12(3)21-13)16-8-7-9-17-14(19)20-15(4,5)6/h10,16H,7-9H2,1-6H3,(H,17,19).
What are the key properties of tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate?
tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate has a molecular weight of 313.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate is sourced from PubChem (CID 81337805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).