2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

C12H22N2O3S — CID 114009042

IUPAC2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1ncc(CNC(CO)(CO)CO)s1
InChIInChI=1S/C12H22N2O3S/c1-11(2,3)10-13-4-9(18-10)5-14-12(6-15,7-16)8-17/h4,14-17H,5-8H2,1-3H3
InChIKeyBWSGYTXPCPZDKP-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.25
Rot. Bonds6

About 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 114009042) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID114009042
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1ncc(CNC(CO)(CO)CO)s1
InChIInChI=1S/C12H22N2O3S/c1-11(2,3)10-13-4-9(18-10)5-14-12(6-15,7-16)8-17/h4,14-17H,5-8H2,1-3H3
InChIKeyBWSGYTXPCPZDKP-UHFFFAOYSA-N
XLogP0.25
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbutan-1-ol
CID 79254041
2-[[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845616
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]cyclobutanamine
CID 63121173
(2S)-2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]butan-1-ol
CID 104980601
[1-[[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]methyl]cyclopropyl]methanol
CID 79479291
1-[[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]methyl]cyclobutan-1-ol
CID 111114502
2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]cyclohexan-1-ol
CID 63121163
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
2-[3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propoxy]ethanol
CID 103992620
3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731562
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-cyclobutylethanamine
CID 115768431
2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-2-ethylbutan-1-ol
CID 62518572

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 114009042) is 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is CC(C)(C)c1ncc(CNC(CO)(CO)CO)s1.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is BWSGYTXPCPZDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-11(2,3)10-13-4-9(18-10)5-14-12(6-15,7-16)8-17/h4,14-17H,5-8H2,1-3H3.
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 274.39 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 114009042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).