N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide

C20H19ClN6O3S — CID 155343181

IUPACN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ncccc2C(=O)Nc2nnc(OCc3ccc(Cl)cc3)s2)CC(=O)N1
InChIInChI=1S/C20H19ClN6O3S/c1-12-9-27(10-16(28)23-12)17-15(3-2-8-22-17)18(29)24-19-25-26-20(31-19)30-11-13-4-6-14(21)7-5-13/h2-8,12H,9-11H2,1H3,(H,23,28)(H,24,25,29)/t12-/m0/s1
InChIKeyNEVOLNHUEAXYMF-LBPRGKRZSA-N
MW458.93 g/mol
LogP2.74
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 155343181) has the molecular formula C20H19ClN6O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide
PubChem CID155343181
Molecular FormulaC20H19ClN6O3S
Molecular Weight458.93 g/mol
Exact Mass458.09
IUPAC NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ncccc2C(=O)Nc2nnc(OCc3ccc(Cl)cc3)s2)CC(=O)N1
InChIInChI=1S/C20H19ClN6O3S/c1-12-9-27(10-16(28)23-12)17-15(3-2-8-22-17)18(29)24-19-25-26-20(31-19)30-11-13-4-6-14(21)7-5-13/h2-8,12H,9-11H2,1H3,(H,23,28)(H,24,25,29)/t12-/m0/s1
InChIKeyNEVOLNHUEAXYMF-LBPRGKRZSA-N
XLogP2.74
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide (CID 155343181) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide is C[C@H]1CN(c2ncccc2C(=O)Nc2nnc(OCc3ccc(Cl)cc3)s2)CC(=O)N1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is NEVOLNHUEAXYMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClN6O3S/c1-12-9-27(10-16(28)23-12)17-15(3-2-8-22-17)18(29)24-19-25-26-20(31-19)30-11-13-4-6-14(21)7-5-13/h2-8,12H,9-11H2,1H3,(H,23,28)(H,24,25,29)/t12-/m0/s1.
What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide?
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-[(3S)-3-methyl-5-oxopiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155343181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).