4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide

C20H20N6O2S — CID 51117639

IUPAC4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCSc1nccn1-c1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)cc1
InChIInChI=1S/C20H20N6O2S/c1-29-20-22-9-11-26(20)16-5-2-14(3-6-16)19(28)24-15-4-7-17(23-12-15)25-10-8-21-18(27)13-25/h2-7,9,11-12H,8,10,13H2,1H3,(H,21,27)(H,24,28)
InChIKeyXDSMUVXZRVTYPF-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.18
Rot. Bonds5

About 4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide

4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide (PubChem CID 51117639) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
PubChem CID51117639
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
SMILESCSc1nccn1-c1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)cc1
InChIInChI=1S/C20H20N6O2S/c1-29-20-22-9-11-26(20)16-5-2-14(3-6-16)19(28)24-15-4-7-17(23-12-15)25-10-8-21-18(27)13-25/h2-7,9,11-12H,8,10,13H2,1H3,(H,21,27)(H,24,28)
InChIKeyXDSMUVXZRVTYPF-UHFFFAOYSA-N
XLogP2.18
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-methylsulfanylimidazol-1-yl)-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 47045704
4-bromo-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 38941033
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 38940142
N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyridine-2-carboxamide
CID 38941036
3-iodo-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 38940951
2-methoxy-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyridine-3-carboxamide
CID 38940028
N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 34587172
4-bromo-2-chloro-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide
CID 60511463
5-(4-fluorophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrazole-4-carboxamide
CID 38940282
2-butylsulfanyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]acetamide
CID 38939794
5-(2-fluorophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]furan-2-carboxamide
CID 47029066
4-(2-methyl-1,3-thiazol-4-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 34592320

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide?
The IUPAC name of 4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide (CID 51117639) is 4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide.
What is the SMILES notation for 4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide?
The canonical SMILES for 4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide is CSc1nccn1-c1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)cc1.
What is the InChIKey of 4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide?
The InChIKey is XDSMUVXZRVTYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-29-20-22-9-11-26(20)16-5-2-14(3-6-16)19(28)24-15-4-7-17(23-12-15)25-10-8-21-18(27)13-25/h2-7,9,11-12H,8,10,13H2,1H3,(H,21,27)(H,24,28).
What are the key properties of 4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide?
4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide has a molecular weight of 408.49 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylimidazol-1-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 51117639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).