2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one

C29H27Cl2N5O3S — CID 18704744

IUPAC2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCN1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccncc3)[nH]2)CC1
InChIInChI=1S/C29H27Cl2N5O3S/c30-23-7-6-21(18-24(23)31)27-26(19-8-12-32-13-9-19)33-28(34-27)20-10-16-35(17-11-20)14-3-15-36-29(37)22-4-1-2-5-25(22)40(36,38)39/h1-2,4-9,12-13,18,20H,3,10-11,14-17H2,(H,33,34)
InChIKeyRQFOMRXULVGANJ-UHFFFAOYSA-N
MW596.54 g/mol
LogP5.86
Rot. Bonds7

About 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 18704744) has the molecular formula C29H27Cl2N5O3S and a molecular weight of 596.54 g/mol. Its IUPAC name is 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID18704744
Molecular FormulaC29H27Cl2N5O3S
Molecular Weight596.54 g/mol
Exact Mass595.12
IUPAC Name2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCN1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccncc3)[nH]2)CC1
InChIInChI=1S/C29H27Cl2N5O3S/c30-23-7-6-21(18-24(23)31)27-26(19-8-12-32-13-9-19)33-28(34-27)20-10-16-35(17-11-20)14-3-15-36-29(37)22-4-1-2-5-25(22)40(36,38)39/h1-2,4-9,12-13,18,20H,3,10-11,14-17H2,(H,33,34)
InChIKeyRQFOMRXULVGANJ-UHFFFAOYSA-N
XLogP5.86
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 18704744) is 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCN1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccncc3)[nH]2)CC1.
What is the InChIKey of 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is RQFOMRXULVGANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O3S/c30-23-7-6-21(18-24(23)31)27-26(19-8-12-32-13-9-19)33-28(34-27)20-10-16-35(17-11-20)14-3-15-36-29(37)22-4-1-2-5-25(22)40(36,38)39/h1-2,4-9,12-13,18,20H,3,10-11,14-17H2,(H,33,34).
What are the key properties of 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 596.54 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 18704744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).