[(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone

C28H33ClN4O2S — CID 26336635

IUPAC[(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CCCC[C@@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C28H33ClN4O2S/c29-23-6-4-8-25(18-23)32-14-12-31(13-15-32)20-22-5-3-9-26(17-22)35-16-10-24-7-1-2-11-33(24)28(34)27-19-30-21-36-27/h3-6,8-9,17-19,21,24H,1-2,7,10-16,20H2/t24-/m1/s1
InChIKeyNVEDLDMKLGJQHL-XMMPIXPASA-N
MW525.12 g/mol
LogP5.58
Rot. Bonds8

About [(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone

[(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 26336635) has the molecular formula C28H33ClN4O2S and a molecular weight of 525.12 g/mol. Its IUPAC name is [(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID26336635
Molecular FormulaC28H33ClN4O2S
Molecular Weight525.12 g/mol
Exact Mass524.20
IUPAC Name[(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CCCC[C@@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C28H33ClN4O2S/c29-23-6-4-8-25(18-23)32-14-12-31(13-15-32)20-22-5-3-9-26(17-22)35-16-10-24-7-1-2-11-33(24)28(34)27-19-30-21-36-27/h3-6,8-9,17-19,21,24H,1-2,7,10-16,20H2/t24-/m1/s1
InChIKeyNVEDLDMKLGJQHL-XMMPIXPASA-N
XLogP5.58
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.12
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 45226739
1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 45249691
1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 26344372
4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde
CID 45221367
[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 42168586
[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 124969741
CID 70997265
CID 70997265
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 26359115
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 43924118
1-(3-chlorophenyl)-4-[(2-chloro-4-pyridinyl)methyl]piperazine
CID 62047060
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone (CID 26336635) is [(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone is O=C(c1cncs1)N1CCCC[C@@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of [(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is NVEDLDMKLGJQHL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33ClN4O2S/c29-23-6-4-8-25(18-23)32-14-12-31(13-15-32)20-22-5-3-9-26(17-22)35-16-10-24-7-1-2-11-33(24)28(34)27-19-30-21-36-27/h3-6,8-9,17-19,21,24H,1-2,7,10-16,20H2/t24-/m1/s1.
What are the key properties of [(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone?
[(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 525.12 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 26336635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).