(3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone

C29H36N4O2S — CID 51631110

IUPAC(3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone
SMILESCc1ccsc1C(=O)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1
InChIInChI=1S/C29H36N4O2S/c1-23-10-17-36-28(23)29(34)33-12-3-5-26(21-33)22-35-27-8-6-24(7-9-27)19-31-13-15-32(16-14-31)20-25-4-2-11-30-18-25/h2,4,6-11,17-18,26H,3,5,12-16,19-22H2,1H3/t26-/m0/s1
InChIKeyRPFIXFMAYWGBFZ-SANMLTNESA-N
MW504.70 g/mol
LogP4.70
Rot. Bonds8

About (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone

(3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone (PubChem CID 51631110) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone
PubChem CID51631110
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Name(3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone
SMILESCc1ccsc1C(=O)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1
InChIInChI=1S/C29H36N4O2S/c1-23-10-17-36-28(23)29(34)33-12-3-5-26(21-33)22-35-27-8-6-24(7-9-27)19-31-13-15-32(16-14-31)20-25-4-2-11-30-18-25/h2,4,6-11,17-18,26H,3,5,12-16,19-22H2,1H3/t26-/m0/s1
InChIKeyRPFIXFMAYWGBFZ-SANMLTNESA-N
XLogP4.70
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(3-methylthiophen-2-yl)-[(3R)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42452488
(E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
CID 92763270
pyridin-3-yl-[3-[[4-(thiomorpholin-4-ylmethyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 45207854
1-[3-[(3R)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 98262011
[(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 125158524
[(3R)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 125158523
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70742706
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31594710
[(3S)-3-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 29152498
ethyl 4-[[4-[[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate
CID 26321048
ethyl 4-[[4-[[(3R)-1-(furan-2-carbonyl)piperidin-3-yl]methoxy]phenyl]methyl]piperazine-1-carboxylate
CID 26321044
2-(4-methoxyphenoxy)-1-[(3R)-3-(pyridin-3-ylmethyl)piperidin-1-yl]ethanone
CID 125024467

Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone (CID 51631110) is (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone is Cc1ccsc1C(=O)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1.
What is the InChIKey of (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
The InChIKey is RPFIXFMAYWGBFZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-23-10-17-36-28(23)29(34)33-12-3-5-26(21-33)22-35-27-8-6-24(7-9-27)19-31-13-15-32(16-14-31)20-25-4-2-11-30-18-25/h2,4,6-11,17-18,26H,3,5,12-16,19-22H2,1H3/t26-/m0/s1.
What are the key properties of (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone?
(3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone has a molecular weight of 504.70 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 51631110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).