(3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C16H21N5O2S — CID 31943475

IUPAC(3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)CS2
InChIInChI=1S/C16H21N5O2S/c1-16-4-3-13(22)21(16)12(11-24-16)14(23)19-7-9-20(10-8-19)15-17-5-2-6-18-15/h2,5-6,12H,3-4,7-11H2,1H3/t12-,16+/m1/s1
InChIKeyXXKXNQNVNWELIJ-WBMJQRKESA-N
MW347.44 g/mol
LogP0.58
Rot. Bonds2

About (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

(3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 31943475) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name(3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID31943475
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)CS2
InChIInChI=1S/C16H21N5O2S/c1-16-4-3-13(22)21(16)12(11-24-16)14(23)19-7-9-20(10-8-19)15-17-5-2-6-18-15/h2,5-6,12H,3-4,7-11H2,1H3/t12-,16+/m1/s1
InChIKeyXXKXNQNVNWELIJ-WBMJQRKESA-N
XLogP0.58
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 31943475) is (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)CS2.
What is the InChIKey of (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is XXKXNQNVNWELIJ-WBMJQRKESA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-16-4-3-13(22)21(16)12(11-24-16)14(23)19-7-9-20(10-8-19)15-17-5-2-6-18-15/h2,5-6,12H,3-4,7-11H2,1H3/t12-,16+/m1/s1.
What are the key properties of (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
(3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 347.44 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-7a-methyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 31943475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).