tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate

C13H23N3O2S — CID 78943314

IUPACtert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
SMILESCc1ncc(CNCCCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C13H23N3O2S/c1-10-16-9-11(19-10)8-14-6-5-7-15-12(17)18-13(2,3)4/h9,14H,5-8H2,1-4H3,(H,15,17)
InChIKeyRRXZEFCASZGWFT-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate

tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate (PubChem CID 78943314) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
PubChem CID78943314
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Nametert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
SMILESCc1ncc(CNCCCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C13H23N3O2S/c1-10-16-9-11(19-10)8-14-6-5-7-15-12(17)18-13(2,3)4/h9,14H,5-8H2,1-4H3,(H,15,17)
InChIKeyRRXZEFCASZGWFT-UHFFFAOYSA-N
XLogP2.46
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.46
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-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate
CID 107442018
tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
CID 115732318
tert-butyl N-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253580
tert-butyl N-[4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256004
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 64579885
tert-butyl N-[5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-pyridinyl]carbamate
CID 103823852
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate
CID 107241182
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 61019602
3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine
CID 64677698
tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
CID 103801906

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate (CID 78943314) is tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate is Cc1ncc(CNCCCNC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate?
The InChIKey is RRXZEFCASZGWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-10-16-9-11(19-10)8-14-6-5-7-15-12(17)18-13(2,3)4/h9,14H,5-8H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate?
tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate has a molecular weight of 285.41 g/mol, XLogP of 2.46, 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-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 78943314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).