1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde

C29H34ClN3O4S — CID 130215182

IUPAC1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde
SMILESCc1cc(CN2CCOCC2)ccc1COc1ccc(Cl)cc1-c1csc(N2CCC(C=O)(CO)CC2)n1
InChIInChI=1S/C29H34ClN3O4S/c1-21-14-22(16-32-10-12-36-13-11-32)2-3-23(21)17-37-27-5-4-24(30)15-25(27)26-18-38-28(31-26)33-8-6-29(19-34,20-35)7-9-33/h2-5,14-15,18-19,35H,6-13,16-17,20H2,1H3
InChIKeyAOROHKBLEFJUEK-UHFFFAOYSA-N
MW556.13 g/mol
LogP4.96
Rot. Bonds9

About 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde

1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde (PubChem CID 130215182) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde
PubChem CID130215182
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde
SMILESCc1cc(CN2CCOCC2)ccc1COc1ccc(Cl)cc1-c1csc(N2CCC(C=O)(CO)CC2)n1
InChIInChI=1S/C29H34ClN3O4S/c1-21-14-22(16-32-10-12-36-13-11-32)2-3-23(21)17-37-27-5-4-24(30)15-25(27)26-18-38-28(31-26)33-8-6-29(19-34,20-35)7-9-33/h2-5,14-15,18-19,35H,6-13,16-17,20H2,1H3
InChIKeyAOROHKBLEFJUEK-UHFFFAOYSA-N
XLogP4.96
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde (CID 130215182) is 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde is Cc1cc(CN2CCOCC2)ccc1COc1ccc(Cl)cc1-c1csc(N2CCC(C=O)(CO)CC2)n1.
What is the InChIKey of 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde?
The InChIKey is AOROHKBLEFJUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-21-14-22(16-32-10-12-36-13-11-32)2-3-23(21)17-37-27-5-4-24(30)15-25(27)26-18-38-28(31-26)33-8-6-29(19-34,20-35)7-9-33/h2-5,14-15,18-19,35H,6-13,16-17,20H2,1H3.
What are the key properties of 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde?
1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde has a molecular weight of 556.13 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 130215182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).