1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone

C19H31N3O2S — CID 70757414

IUPAC1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C19H31N3O2S/c1-15(24)19-8-16(14-25-19)9-22-11-17(18(12-22)13-23)10-21-5-3-4-20(2)6-7-21/h8,14,17-18,23H,3-7,9-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyXAMSFLJGDXYMLN-QZTJIDSGSA-N
MW365.54 g/mol
LogP1.63
Rot. Bonds6

About 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 70757414) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID70757414
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C19H31N3O2S/c1-15(24)19-8-16(14-25-19)9-22-11-17(18(12-22)13-23)10-21-5-3-4-20(2)6-7-21/h8,14,17-18,23H,3-7,9-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyXAMSFLJGDXYMLN-QZTJIDSGSA-N
XLogP1.63
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 70757414) is 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1.
What is the InChIKey of 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is XAMSFLJGDXYMLN-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-15(24)19-8-16(14-25-19)9-22-11-17(18(12-22)13-23)10-21-5-3-4-20(2)6-7-21/h8,14,17-18,23H,3-7,9-13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 365.54 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 70757414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).