3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile

C16H14Cl3N3OS — CID 133363067

IUPAC3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCC(OCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H14Cl3N3OS/c17-13-2-1-10(7-14(13)18)9-23-11-3-5-22(6-4-11)16-12(8-20)15(19)21-24-16/h1-2,7,11H,3-6,9H2
InChIKeyBHAXMMUOGMHERL-UHFFFAOYSA-N
MW402.73 g/mol
LogP5.16
Rot. Bonds4

About 3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 133363067) has the molecular formula C16H14Cl3N3OS and a molecular weight of 402.73 g/mol. Its IUPAC name is 3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID133363067
Molecular FormulaC16H14Cl3N3OS
Molecular Weight402.73 g/mol
Exact Mass400.99
IUPAC Name3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCC(OCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H14Cl3N3OS/c17-13-2-1-10(7-14(13)18)9-23-11-3-5-22(6-4-11)16-12(8-20)15(19)21-24-16/h1-2,7,11H,3-6,9H2
InChIKeyBHAXMMUOGMHERL-UHFFFAOYSA-N
XLogP5.16
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile (CID 133363067) is 3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCC(OCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is BHAXMMUOGMHERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3OS/c17-13-2-1-10(7-14(13)18)9-23-11-3-5-22(6-4-11)16-12(8-20)15(19)21-24-16/h1-2,7,11H,3-6,9H2.
What are the key properties of 3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 402.73 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133363067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).