N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide

C18H29N3O2S — CID 91923012

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)Cc1ccsc1
InChIInChI=1S/C18H29N3O2S/c1-20(2)10-15-11-21(16-3-6-23-7-4-16)12-17(15)19-18(22)9-14-5-8-24-13-14/h5,8,13,15-17H,3-4,6-7,9-12H2,1-2H3,(H,19,22)/t15-,17-/m1/s1
InChIKeyLRUQVUWIBOZRGP-NVXWUHKLSA-N
MW351.52 g/mol
LogP1.45
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide (PubChem CID 91923012) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide
PubChem CID91923012
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)Cc1ccsc1
InChIInChI=1S/C18H29N3O2S/c1-20(2)10-15-11-21(16-3-6-23-7-4-16)12-17(15)19-18(22)9-14-5-8-24-13-14/h5,8,13,15-17H,3-4,6-7,9-12H2,1-2H3,(H,19,22)/t15-,17-/m1/s1
InChIKeyLRUQVUWIBOZRGP-NVXWUHKLSA-N
XLogP1.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide (CID 91923012) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide is CN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)Cc1ccsc1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
The InChIKey is LRUQVUWIBOZRGP-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-20(2)10-15-11-21(16-3-6-23-7-4-16)12-17(15)19-18(22)9-14-5-8-24-13-14/h5,8,13,15-17H,3-4,6-7,9-12H2,1-2H3,(H,19,22)/t15-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide has a molecular weight of 351.52 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 91923012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).