(3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C25H33N5O4S2 — CID 57223080

IUPAC(3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3csc(CN4CCN(c5ccccc5)CC4)n3)[C@H]21
InChIInChI=1S/C25H33N5O4S2/c1-17(2)22-23-20(30(25(22)32)36(3,33)34)9-10-29(23)24(31)19-16-35-21(26-19)15-27-11-13-28(14-12-27)18-7-5-4-6-8-18/h4-8,16-17,20,22-23H,9-15H2,1-3H3/t20-,22+,23-/m1/s1
InChIKeySYDIAAJDUUZHKD-AKIFATBCSA-N
MW531.70 g/mol
LogP2.12
Rot. Bonds6

About (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 57223080) has the molecular formula C25H33N5O4S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID57223080
Molecular FormulaC25H33N5O4S2
Molecular Weight531.70 g/mol
Exact Mass531.20
IUPAC Name(3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3csc(CN4CCN(c5ccccc5)CC4)n3)[C@H]21
InChIInChI=1S/C25H33N5O4S2/c1-17(2)22-23-20(30(25(22)32)36(3,33)34)9-10-29(23)24(31)19-16-35-21(26-19)15-27-11-13-28(14-12-27)18-7-5-4-6-8-18/h4-8,16-17,20,22-23H,9-15H2,1-3H3/t20-,22+,23-/m1/s1
InChIKeySYDIAAJDUUZHKD-AKIFATBCSA-N
XLogP2.12
TPSA94.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 57223080) is (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3csc(CN4CCN(c5ccccc5)CC4)n3)[C@H]21.
What is the InChIKey of (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is SYDIAAJDUUZHKD-AKIFATBCSA-N. The full InChI is InChI=1S/C25H33N5O4S2/c1-17(2)22-23-20(30(25(22)32)36(3,33)34)9-10-29(23)24(31)19-16-35-21(26-19)15-27-11-13-28(14-12-27)18-7-5-4-6-8-18/h4-8,16-17,20,22-23H,9-15H2,1-3H3/t20-,22+,23-/m1/s1.
What are the key properties of (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 531.70 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 57223080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).