7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde

C32H27Cl2N3O2S — CID 175924628

IUPAC7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde
SMILESCc1c(-c2nc3cc(C=O)cc(Cl)c3o2)cccc1-c1cccc(Sc2cc(C3CCN(C)CC3)ccn2)c1Cl
InChIInChI=1S/C32H27Cl2N3O2S/c1-19-23(5-3-6-24(19)32-36-27-16-20(18-38)15-26(33)31(27)39-32)25-7-4-8-28(30(25)34)40-29-17-22(9-12-35-29)21-10-13-37(2)14-11-21/h3-9,12,15-18,21H,10-11,13-14H2,1-2H3
InChIKeyKJRLLPDTHPPPSY-UHFFFAOYSA-N
MW588.56 g/mol
LogP8.94
Rot. Bonds6

About 7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde

7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde (PubChem CID 175924628) has the molecular formula C32H27Cl2N3O2S and a molecular weight of 588.56 g/mol. Its IUPAC name is 7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde
PubChem CID175924628
Molecular FormulaC32H27Cl2N3O2S
Molecular Weight588.56 g/mol
Exact Mass587.12
IUPAC Name7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde
SMILESCc1c(-c2nc3cc(C=O)cc(Cl)c3o2)cccc1-c1cccc(Sc2cc(C3CCN(C)CC3)ccn2)c1Cl
InChIInChI=1S/C32H27Cl2N3O2S/c1-19-23(5-3-6-24(19)32-36-27-16-20(18-38)15-26(33)31(27)39-32)25-7-4-8-28(30(25)34)40-29-17-22(9-12-35-29)21-10-13-37(2)14-11-21/h3-9,12,15-18,21H,10-11,13-14H2,1-2H3
InChIKeyKJRLLPDTHPPPSY-UHFFFAOYSA-N
XLogP8.94
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde (CID 175924628) is 7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde is Cc1c(-c2nc3cc(C=O)cc(Cl)c3o2)cccc1-c1cccc(Sc2cc(C3CCN(C)CC3)ccn2)c1Cl.
What is the InChIKey of 7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is KJRLLPDTHPPPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2N3O2S/c1-19-23(5-3-6-24(19)32-36-27-16-20(18-38)15-26(33)31(27)39-32)25-7-4-8-28(30(25)34)40-29-17-22(9-12-35-29)21-10-13-37(2)14-11-21/h3-9,12,15-18,21H,10-11,13-14H2,1-2H3.
What are the key properties of 7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?
7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 588.56 g/mol, XLogP of 8.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[3-[2-chloro-3-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 175924628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).