3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one

C12H20N2O2S — CID 70926856

IUPAC3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
SMILESCC(C)(C)C(CO)NCCC(=O)c1nccs1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)10(8-15)13-5-4-9(16)11-14-6-7-17-11/h6-7,10,13,15H,4-5,8H2,1-3H3
InChIKeyCVEMWFPNQNGJOJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.71
Rot. Bonds6

About 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one

3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one (PubChem CID 70926856) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
PubChem CID70926856
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
SMILESCC(C)(C)C(CO)NCCC(=O)c1nccs1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)10(8-15)13-5-4-9(16)11-14-6-7-17-11/h6-7,10,13,15H,4-5,8H2,1-3H3
InChIKeyCVEMWFPNQNGJOJ-UHFFFAOYSA-N
XLogP1.71
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 46232203
CID 46232203
CID 46232204
CID 46232204
CID 46232205
CID 46232205
CID 46232202
CID 46232202
CID 56988961
CID 56988961
CID 57218591
CID 57218591
CID 70926006
CID 70926006
CID 70926188
CID 70926188
CID 70926857
CID 70926857
CID 140598896
CID 140598896
CID 177955209
CID 177955209
CID 177955282
CID 177955282

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one (CID 70926856) is 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one is CC(C)(C)C(CO)NCCC(=O)c1nccs1.
What is the InChIKey of 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
The InChIKey is CVEMWFPNQNGJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)10(8-15)13-5-4-9(16)11-14-6-7-17-11/h6-7,10,13,15H,4-5,8H2,1-3H3.
What are the key properties of 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one has a molecular weight of 256.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 70926856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).