3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C19H21N5O2S — CID 89479269

IUPAC3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2nc3ccccc3s2)n1
InChIInChI=1S/C19H21N5O2S/c1-11(2)14-10-26-19(25)24(14)16-8-9-20-18(23-16)21-12(3)17-22-13-6-4-5-7-15(13)27-17/h4-9,11-12,14H,10H2,1-3H3,(H,20,21,23)/t12-,14?/m0/s1
InChIKeyHUSIHIHOMJMCJD-NBFOIZRFSA-N
MW383.48 g/mol
LogP4.24
Rot. Bonds5

About 3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89479269) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89479269
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2nc3ccccc3s2)n1
InChIInChI=1S/C19H21N5O2S/c1-11(2)14-10-26-19(25)24(14)16-8-9-20-18(23-16)21-12(3)17-22-13-6-4-5-7-15(13)27-17/h4-9,11-12,14H,10H2,1-3H3,(H,20,21,23)/t12-,14?/m0/s1
InChIKeyHUSIHIHOMJMCJD-NBFOIZRFSA-N
XLogP4.24
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89479269) is 3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2nc3ccccc3s2)n1.
What is the InChIKey of 3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is HUSIHIHOMJMCJD-NBFOIZRFSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-11(2)14-10-26-19(25)24(14)16-8-9-20-18(23-16)21-12(3)17-22-13-6-4-5-7-15(13)27-17/h4-9,11-12,14H,10H2,1-3H3,(H,20,21,23)/t12-,14?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 383.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89479269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).