[(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone

C32H42N4O3S — CID 138560415

IUPAC[(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
SMILESCNCCC(Oc1cccc(CN2CCN([C@@]3(C(=O)c4ccccn4)CCOC(C)(C)C3)CC2)c1)c1cccs1
InChIInChI=1S/C32H42N4O3S/c1-31(2)24-32(13-20-38-31,30(37)27-10-4-5-14-34-27)36-18-16-35(17-19-36)23-25-8-6-9-26(22-25)39-28(12-15-33-3)29-11-7-21-40-29/h4-11,14,21-22,28,33H,12-13,15-20,23-24H2,1-3H3/t28?,32-/m0/s1
InChIKeyNTJIGYOLDCVLGK-YYMSGCCCSA-N
MW562.78 g/mol
LogP5.20
Rot. Bonds11

About [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone

[(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone (PubChem CID 138560415) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
PubChem CID138560415
Molecular FormulaC32H42N4O3S
Molecular Weight562.78 g/mol
Exact Mass562.30
IUPAC Name[(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
SMILESCNCCC(Oc1cccc(CN2CCN([C@@]3(C(=O)c4ccccn4)CCOC(C)(C)C3)CC2)c1)c1cccs1
InChIInChI=1S/C32H42N4O3S/c1-31(2)24-32(13-20-38-31,30(37)27-10-4-5-14-34-27)36-18-16-35(17-19-36)23-25-8-6-9-26(22-25)39-28(12-15-33-3)29-11-7-21-40-29/h4-11,14,21-22,28,33H,12-13,15-20,23-24H2,1-3H3/t28?,32-/m0/s1
InChIKeyNTJIGYOLDCVLGK-YYMSGCCCSA-N
XLogP5.20
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

3-[1-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperidin-4-yl]phenol
CID 138560347
[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 158980740
[(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
CID 139368797
(3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine
CID 138581203
3-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 146308662
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 138560331
[4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
CID 145402944
1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
CID 158366843
(3R)-N-methyl-3-[3-(1-methylpiperidin-4-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 137371830
[3-[3-[2-[4-(4-ethyl-2,2-dimethyloxan-4-yl)piperazin-1-yl]ethyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 138560456
N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
CID 110228619
3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 137372262

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone (CID 138560415) is [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone is CNCCC(Oc1cccc(CN2CCN([C@@]3(C(=O)c4ccccn4)CCOC(C)(C)C3)CC2)c1)c1cccs1.
What is the InChIKey of [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone?
The InChIKey is NTJIGYOLDCVLGK-YYMSGCCCSA-N. The full InChI is InChI=1S/C32H42N4O3S/c1-31(2)24-32(13-20-38-31,30(37)27-10-4-5-14-34-27)36-18-16-35(17-19-36)23-25-8-6-9-26(22-25)39-28(12-15-33-3)29-11-7-21-40-29/h4-11,14,21-22,28,33H,12-13,15-20,23-24H2,1-3H3/t28?,32-/m0/s1.
What are the key properties of [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone?
[(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone has a molecular weight of 562.78 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 138560415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).