tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol

C30H42N6O4S2 — CID 159438782

IUPACtert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESC.Cc1nc(-c2cccnc2)sc1N(C)C(O)OC(C)(C)C.Cc1nc(-c2cccnc2)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O2S.C14H17N3O2S.CH4/c1-10-13(18(5)14(19)20-15(2,3)4)21-12(17-10)11-7-6-8-16-9-11;1-9-11(17-13(18)19-14(2,3)4)20-12(16-9)10-6-5-7-15-8-10;/h6-9,14,19H,1-5H3;5-8H,1-4H3,(H,17,18);1H4
InChIKeyLRXHNMOAOCBWMS-UHFFFAOYSA-N
MW614.84 g/mol
LogP7.54
Rot. Bonds6

About tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol

tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 159438782) has the molecular formula C30H42N6O4S2 and a molecular weight of 614.84 g/mol. Its IUPAC name is tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Nametert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID159438782
Molecular FormulaC30H42N6O4S2
Molecular Weight614.84 g/mol
Exact Mass614.27
IUPAC Nametert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol
SMILESC.Cc1nc(-c2cccnc2)sc1N(C)C(O)OC(C)(C)C.Cc1nc(-c2cccnc2)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O2S.C14H17N3O2S.CH4/c1-10-13(18(5)14(19)20-15(2,3)4)21-12(17-10)11-7-6-8-16-9-11;1-9-11(17-13(18)19-14(2,3)4)20-12(16-9)10-6-5-7-15-8-10;/h6-9,14,19H,1-5H3;5-8H,1-4H3,(H,17,18);1H4
InChIKeyLRXHNMOAOCBWMS-UHFFFAOYSA-N
XLogP7.54
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.84
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol (CID 159438782) is tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol is C.Cc1nc(-c2cccnc2)sc1N(C)C(O)OC(C)(C)C.Cc1nc(-c2cccnc2)sc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is LRXHNMOAOCBWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.C14H17N3O2S.CH4/c1-10-13(18(5)14(19)20-15(2,3)4)21-12(17-10)11-7-6-8-16-9-11;1-9-11(17-13(18)19-14(2,3)4)20-12(16-9)10-6-5-7-15-8-10;/h6-9,14,19H,1-5H3;5-8H,1-4H3,(H,17,18);1H4.
What are the key properties of tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol?
tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 614.84 g/mol, XLogP of 7.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 159438782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).