1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile

C21H25ClN4O3S — CID 118394988

IUPAC1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile
SMILESCOCC1(C#N)CCN(c2c(Cl)cncc2-c2ccc3c(c2)CS(O)(O)N3C)CC1
InChIInChI=1S/C21H25ClN4O3S/c1-25-19-4-3-15(9-16(19)12-30(25,27)28)17-10-24-11-18(22)20(17)26-7-5-21(13-23,6-8-26)14-29-2/h3-4,9-11,27-28H,5-8,12,14H2,1-2H3
InChIKeyZBNFIIWDZAKRLA-UHFFFAOYSA-N
MW448.98 g/mol
LogP4.77
Rot. Bonds4

About 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile

1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile (PubChem CID 118394988) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile
PubChem CID118394988
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Name1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile
SMILESCOCC1(C#N)CCN(c2c(Cl)cncc2-c2ccc3c(c2)CS(O)(O)N3C)CC1
InChIInChI=1S/C21H25ClN4O3S/c1-25-19-4-3-15(9-16(19)12-30(25,27)28)17-10-24-11-18(22)20(17)26-7-5-21(13-23,6-8-26)14-29-2/h3-4,9-11,27-28H,5-8,12,14H2,1-2H3
InChIKeyZBNFIIWDZAKRLA-UHFFFAOYSA-N
XLogP4.77
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile?
The IUPAC name of 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile (CID 118394988) is 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile is COCC1(C#N)CCN(c2c(Cl)cncc2-c2ccc3c(c2)CS(O)(O)N3C)CC1.
What is the InChIKey of 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile?
The InChIKey is ZBNFIIWDZAKRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-25-19-4-3-15(9-16(19)12-30(25,27)28)17-10-24-11-18(22)20(17)26-7-5-21(13-23,6-8-26)14-29-2/h3-4,9-11,27-28H,5-8,12,14H2,1-2H3.
What are the key properties of 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile?
1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile has a molecular weight of 448.98 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 118394988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).