N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C22H23N3OS2 — CID 56556157

IUPACN-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccccc3SCc3cscn3)cc2)C1
InChIInChI=1S/C22H23N3OS2/c1-16-10-11-25(12-16)19-8-6-17(7-9-19)24-22(26)20-4-2-3-5-21(20)28-14-18-13-27-15-23-18/h2-9,13,15-16H,10-12,14H2,1H3,(H,24,26)
InChIKeySOHHPZSJCYKTDD-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.53
Rot. Bonds6

About N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 56556157) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID56556157
Molecular FormulaC22H23N3OS2
Molecular Weight409.58 g/mol
Exact Mass409.13
IUPAC NameN-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccccc3SCc3cscn3)cc2)C1
InChIInChI=1S/C22H23N3OS2/c1-16-10-11-25(12-16)19-8-6-17(7-9-19)24-22(26)20-4-2-3-5-21(20)28-14-18-13-27-15-23-18/h2-9,13,15-16H,10-12,14H2,1H3,(H,24,26)
InChIKeySOHHPZSJCYKTDD-UHFFFAOYSA-N
XLogP5.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46403262
N-[4-(2,3-dihydroindol-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55731318
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 39505038
N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55890816
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36543881
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 32945841
2-iodo-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559405
N-pyridin-3-yl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 30887149
[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
CID 119492611
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55798569
2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide
CID 56556209
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 120946073

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 56556157) is N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is CC1CCN(c2ccc(NC(=O)c3ccccc3SCc3cscn3)cc2)C1.
What is the InChIKey of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is SOHHPZSJCYKTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-16-10-11-25(12-16)19-8-6-17(7-9-19)24-22(26)20-4-2-3-5-21(20)28-14-18-13-27-15-23-18/h2-9,13,15-16H,10-12,14H2,1H3,(H,24,26).
What are the key properties of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 409.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 56556157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).