N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide

C22H26ClN5O3S — CID 170715533

IUPACN-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide
SMILESCS1(Oc2cc(NC(=O)Cc3ccc(C4CCCN(C#N)C4)nc3)ncc2Cl)CCOC1
InChIInChI=1S/C22H26ClN5O3S/c1-32(8-7-30-15-32)31-20-10-21(26-12-18(20)23)27-22(29)9-16-4-5-19(25-11-16)17-3-2-6-28(13-17)14-24/h4-5,10-12,17H,2-3,6-9,13,15H2,1H3,(H,26,27,29)
InChIKeyGVSRZOFRHTUIMH-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.69
Rot. Bonds6

About N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide

N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide (PubChem CID 170715533) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide
PubChem CID170715533
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC NameN-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide
SMILESCS1(Oc2cc(NC(=O)Cc3ccc(C4CCCN(C#N)C4)nc3)ncc2Cl)CCOC1
InChIInChI=1S/C22H26ClN5O3S/c1-32(8-7-30-15-32)31-20-10-21(26-12-18(20)23)27-22(29)9-16-4-5-19(25-11-16)17-3-2-6-28(13-17)14-24/h4-5,10-12,17H,2-3,6-9,13,15H2,1H3,(H,26,27,29)
InChIKeyGVSRZOFRHTUIMH-UHFFFAOYSA-N
XLogP3.69
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide?
The IUPAC name of N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide (CID 170715533) is N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide.
What is the SMILES notation for N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide?
The canonical SMILES for N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide is CS1(Oc2cc(NC(=O)Cc3ccc(C4CCCN(C#N)C4)nc3)ncc2Cl)CCOC1.
What is the InChIKey of N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide?
The InChIKey is GVSRZOFRHTUIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-32(8-7-30-15-32)31-20-10-21(26-12-18(20)23)27-22(29)9-16-4-5-19(25-11-16)17-3-2-6-28(13-17)14-24/h4-5,10-12,17H,2-3,6-9,13,15H2,1H3,(H,26,27,29).
What are the key properties of N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide?
N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide has a molecular weight of 476.00 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 170715533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).