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

C21H25N3O2S2 — CID 51927089

IUPAC(3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(Cc3csc4ccccc34)CC1)CS2
InChIInChI=1S/C21H25N3O2S2/c1-21-7-6-19(25)24(21)17(14-28-21)20(26)23-10-8-22(9-11-23)12-15-13-27-18-5-3-2-4-16(15)18/h2-5,13,17H,6-12,14H2,1H3/t17-,21+/m1/s1
InChIKeyVBAUWIYDLOWASR-UTKZUKDTSA-N
MW415.58 g/mol
LogP3.00
Rot. Bonds3

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

(3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 51927089) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name(3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID51927089
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name(3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(Cc3csc4ccccc34)CC1)CS2
InChIInChI=1S/C21H25N3O2S2/c1-21-7-6-19(25)24(21)17(14-28-21)20(26)23-10-8-22(9-11-23)12-15-13-27-18-5-3-2-4-16(15)18/h2-5,13,17H,6-12,14H2,1H3/t17-,21+/m1/s1
InChIKeyVBAUWIYDLOWASR-UTKZUKDTSA-N
XLogP3.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of (3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 51927089) is (3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for (3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for (3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(Cc3csc4ccccc34)CC1)CS2.
What is the InChIKey of (3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is VBAUWIYDLOWASR-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-21-7-6-19(25)24(21)17(14-28-21)20(26)23-10-8-22(9-11-23)12-15-13-27-18-5-3-2-4-16(15)18/h2-5,13,17H,6-12,14H2,1H3/t17-,21+/m1/s1.
What are the key properties of (3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
(3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 415.58 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 51927089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).