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

C28H34ClN3O3S — CID 130211341

IUPAC1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde
SMILESCc1cc(CN2CCOCC2)ccc1COc1ccc(Cl)cc1C1=CSC(N2CCC(C=O)CC2)N1
InChIInChI=1S/C28H34ClN3O3S/c1-20-14-22(16-31-10-12-34-13-11-31)2-3-23(20)18-35-27-5-4-24(29)15-25(27)26-19-36-28(30-26)32-8-6-21(17-33)7-9-32/h2-5,14-15,17,19,21,28,30H,6-13,16,18H2,1H3
InChIKeyGTHFABKKLDMASP-UHFFFAOYSA-N
MW528.12 g/mol
LogP4.89
Rot. Bonds8

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

1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde (PubChem CID 130211341) has the molecular formula C28H34ClN3O3S and a molecular weight of 528.12 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde
PubChem CID130211341
Molecular FormulaC28H34ClN3O3S
Molecular Weight528.12 g/mol
Exact Mass527.20
IUPAC Name1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde
SMILESCc1cc(CN2CCOCC2)ccc1COc1ccc(Cl)cc1C1=CSC(N2CCC(C=O)CC2)N1
InChIInChI=1S/C28H34ClN3O3S/c1-20-14-22(16-31-10-12-34-13-11-31)2-3-23(20)18-35-27-5-4-24(29)15-25(27)26-19-36-28(30-26)32-8-6-21(17-33)7-9-32/h2-5,14-15,17,19,21,28,30H,6-13,16,18H2,1H3
InChIKeyGTHFABKKLDMASP-UHFFFAOYSA-N
XLogP4.89
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.12
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde (CID 130211341) is 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde is Cc1cc(CN2CCOCC2)ccc1COc1ccc(Cl)cc1C1=CSC(N2CCC(C=O)CC2)N1.
What is the InChIKey of 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde?
The InChIKey is GTHFABKKLDMASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3S/c1-20-14-22(16-31-10-12-34-13-11-31)2-3-23(20)18-35-27-5-4-24(29)15-25(27)26-19-36-28(30-26)32-8-6-21(17-33)7-9-32/h2-5,14-15,17,19,21,28,30H,6-13,16,18H2,1H3.
What are the key properties of 1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde?
1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde has a molecular weight of 528.12 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2,3-dihydro-1,3-thiazol-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 130211341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).