(4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C20H22N6O2S — CID 71541903

IUPAC(4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nnc(-c3ccccc3)s2)n1
InChIInChI=1S/C20H22N6O2S/c1-12(2)15-11-28-20(27)26(15)16-9-10-21-19(23-16)22-13(3)17-24-25-18(29-17)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,21,22,23)/t13-,15+/m0/s1
InChIKeyDOKKAMWYERTTEW-DZGCQCFKSA-N
MW410.50 g/mol
LogP4.15
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71541903) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71541903
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name(4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nnc(-c3ccccc3)s2)n1
InChIInChI=1S/C20H22N6O2S/c1-12(2)15-11-28-20(27)26(15)16-9-10-21-19(23-16)22-13(3)17-24-25-18(29-17)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,21,22,23)/t13-,15+/m0/s1
InChIKeyDOKKAMWYERTTEW-DZGCQCFKSA-N
XLogP4.15
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71541903) is (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nnc(-c3ccccc3)s2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is DOKKAMWYERTTEW-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-12(2)15-11-28-20(27)26(15)16-9-10-21-19(23-16)22-13(3)17-24-25-18(29-17)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,21,22,23)/t13-,15+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 410.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71541903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).