(4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C21H26N4OS — CID 128992528

IUPAC(4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](CNCc2csc3ccccc23)CC(=O)N1C
InChIInChI=1S/C21H26N4OS/c1-13-20(14(2)25(4)23-13)21-15(9-19(26)24(21)3)10-22-11-16-12-27-18-8-6-5-7-17(16)18/h5-8,12,15,21-22H,9-11H2,1-4H3/t15-,21+/m0/s1
InChIKeyNXWZXOBRQRGPIA-YCRPNKLZSA-N
MW382.53 g/mol
LogP3.56
Rot. Bonds5

About (4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 128992528) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is (4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID128992528
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name(4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](CNCc2csc3ccccc23)CC(=O)N1C
InChIInChI=1S/C21H26N4OS/c1-13-20(14(2)25(4)23-13)21-15(9-19(26)24(21)3)10-22-11-16-12-27-18-8-6-5-7-17(16)18/h5-8,12,15,21-22H,9-11H2,1-4H3/t15-,21+/m0/s1
InChIKeyNXWZXOBRQRGPIA-YCRPNKLZSA-N
XLogP3.56
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 128998978
(4S,5R)-4-[[(2-ethyl-1-benzofuran-3-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128991501
(4S,5R)-1-methyl-4-[(1,3-thiazol-4-ylmethylamino)methyl]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128965855
(4S,5R)-4-[[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128965031
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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 128992528) is (4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is Cc1nn(C)c(C)c1[C@H]1[C@H](CNCc2csc3ccccc23)CC(=O)N1C.
What is the InChIKey of (4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is NXWZXOBRQRGPIA-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-13-20(14(2)25(4)23-13)21-15(9-19(26)24(21)3)10-22-11-16-12-27-18-8-6-5-7-17(16)18/h5-8,12,15,21-22H,9-11H2,1-4H3/t15-,21+/m0/s1.
What are the key properties of (4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 382.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1-benzothiophen-3-ylmethylamino)methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 128992528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).