N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide

C19H20ClN7O3S2 — CID 155353901

IUPACN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCS(=O)N1CCN(c2ncccc2C(=O)Nc2nnc(OCc3ccc(Cl)cn3)s2)CC1
InChIInChI=1S/C19H20ClN7O3S2/c1-32(29)27-9-7-26(8-10-27)16-15(3-2-6-21-16)17(28)23-18-24-25-19(31-18)30-12-14-5-4-13(20)11-22-14/h2-6,11H,7-10,12H2,1H3,(H,23,24,28)
InChIKeyCXQJFHMMCQQZOH-UHFFFAOYSA-N
MW494.00 g/mol
LogP2.23
Rot. Bonds7

About N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide

N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 155353901) has the molecular formula C19H20ClN7O3S2 and a molecular weight of 494.00 g/mol. Its IUPAC name is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide
PubChem CID155353901
Molecular FormulaC19H20ClN7O3S2
Molecular Weight494.00 g/mol
Exact Mass493.08
IUPAC NameN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCS(=O)N1CCN(c2ncccc2C(=O)Nc2nnc(OCc3ccc(Cl)cn3)s2)CC1
InChIInChI=1S/C19H20ClN7O3S2/c1-32(29)27-9-7-26(8-10-27)16-15(3-2-6-21-16)17(28)23-18-24-25-19(31-18)30-12-14-5-4-13(20)11-22-14/h2-6,11H,7-10,12H2,1H3,(H,23,24,28)
InChIKeyCXQJFHMMCQQZOH-UHFFFAOYSA-N
XLogP2.23
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide (CID 155353901) is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide is CS(=O)N1CCN(c2ncccc2C(=O)Nc2nnc(OCc3ccc(Cl)cn3)s2)CC1.
What is the InChIKey of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is CXQJFHMMCQQZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O3S2/c1-32(29)27-9-7-26(8-10-27)16-15(3-2-6-21-16)17(28)23-18-24-25-19(31-18)30-12-14-5-4-13(20)11-22-14/h2-6,11H,7-10,12H2,1H3,(H,23,24,28).
What are the key properties of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide?
N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(4-methylsulfinylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155353901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).