N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide

C23H23N3O2S — CID 108554724

IUPACN-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
SMILESO=C(NC1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1)c1ccccc1S
InChIInChI=1S/C23H23N3O2S/c27-22(20-5-1-2-6-21(20)29)24-18-11-15-26(16-12-18)23(28)17-7-9-19(10-8-17)25-13-3-4-14-25/h1-10,13-14,18,29H,11-12,15-16H2,(H,24,27)
InChIKeyMYUMAUHMUNJVCC-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.80
Rot. Bonds4

About N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide

N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide (PubChem CID 108554724) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
PubChem CID108554724
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
SMILESO=C(NC1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1)c1ccccc1S
InChIInChI=1S/C23H23N3O2S/c27-22(20-5-1-2-6-21(20)29)24-18-11-15-26(16-12-18)23(28)17-7-9-19(10-8-17)25-13-3-4-14-25/h1-10,13-14,18,29H,11-12,15-16H2,(H,24,27)
InChIKeyMYUMAUHMUNJVCC-UHFFFAOYSA-N
XLogP3.80
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554659
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-pyrrol-1-ylbenzamide
CID 108554779
N-[1-[4-(methanesulfonamido)benzoyl]piperidin-4-yl]-2-sulfanylbenzamide
CID 108554693
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554761
2-phenyl-N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]acetamide
CID 108551296
N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 108555927
N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 47796919
4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
CID 108550521
4-oxo-N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]pentanamide
CID 108558077
N-[2-oxo-2-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]amino]ethyl]benzamide
CID 108550446
5-chloro-2-methoxy-N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]benzamide
CID 108552258
N-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554674

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide?
The IUPAC name of N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide (CID 108554724) is N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide?
The canonical SMILES for N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide is O=C(NC1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1)c1ccccc1S.
What is the InChIKey of N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide?
The InChIKey is MYUMAUHMUNJVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c27-22(20-5-1-2-6-21(20)29)24-18-11-15-26(16-12-18)23(28)17-7-9-19(10-8-17)25-13-3-4-14-25/h1-10,13-14,18,29H,11-12,15-16H2,(H,24,27).
What are the key properties of N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide?
N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide has a molecular weight of 405.52 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide is sourced from PubChem (CID 108554724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).