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

C19H29N3O3S — CID 70743269

IUPAC1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C19H29N3O3S/c1-14(24)18-8-15(13-26-18)19(25)22-10-16(17(11-22)12-23)9-21-5-3-4-20(2)6-7-21/h8,13,16-17,23H,3-7,9-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyKMNPKRBQWKAQNY-IAGOWNOFSA-N
MW379.53 g/mol
LogP1.27
Rot. Bonds5

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

1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 70743269) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID70743269
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C19H29N3O3S/c1-14(24)18-8-15(13-26-18)19(25)22-10-16(17(11-22)12-23)9-21-5-3-4-20(2)6-7-21/h8,13,16-17,23H,3-7,9-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyKMNPKRBQWKAQNY-IAGOWNOFSA-N
XLogP1.27
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

1-(4-{[3-(2-Hydroxyethyl)-4-(3-methylbutyl)-1-piperazinyl]methyl}-2-thienyl)ethanone
CID 16190257
2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-methyl-2-thienyl)carbonyl]pyrrolidin-3-yl}methyl)amino]ethanol
CID 70781611
[(3R*,4R*)-1-[(5-methyl-3-thienyl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70712194
1-{4-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl)carbonyl]-2-thienyl}ethanone
CID 72880941
{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinyl}methanol
CID 72919065
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
CID 28333833
{(3R*,4R*)-1-[(5-isopropyl-3-thienyl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol
CID 70735160
{(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-propyl-3-thienyl)carbonyl]pyrrolidin-3-yl}methanol
CID 70784812
{(3R*,4R*)-4-(1-azepanylmethyl)-1-[(5-ethyl-2-thienyl)carbonyl]-3-pyrrolidinyl}methanol
CID 72928615
1-[(4,5-Dimethyl-2-thienyl)carbonyl]-4-methyl-1,4-diazepan-6-ol
CID 74248998
1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 132339155
[(3R)-3-hydroxypyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
CID 28333830

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone (CID 70743269) is 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1.
What is the InChIKey of 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is KMNPKRBQWKAQNY-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-14(24)18-8-15(13-26-18)19(25)22-10-16(17(11-22)12-23)9-21-5-3-4-20(2)6-7-21/h8,13,16-17,23H,3-7,9-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?
1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 379.53 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 70743269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).