N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

C22H29N3OS2 — CID 56569543

IUPACN-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCC(C)=CCN1CCC(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1
InChIInChI=1S/C22H29N3OS2/c1-16(2)8-11-25-12-9-20(10-13-25)24-21(26)19-6-4-18(5-7-19)15-28-22-23-17(3)14-27-22/h4-8,14,20H,9-13,15H2,1-3H3,(H,24,26)
InChIKeyXNSVWLOMSDOVOQ-UHFFFAOYSA-N
MW415.63 g/mol
LogP4.90
Rot. Bonds7

About N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 56569543) has the molecular formula C22H29N3OS2 and a molecular weight of 415.63 g/mol. Its IUPAC name is N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
PubChem CID56569543
Molecular FormulaC22H29N3OS2
Molecular Weight415.63 g/mol
Exact Mass415.18
IUPAC NameN-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
SMILESCC(C)=CCN1CCC(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1
InChIInChI=1S/C22H29N3OS2/c1-16(2)8-11-25-12-9-20(10-13-25)24-21(26)19-6-4-18(5-7-19)15-28-22-23-17(3)14-27-22/h4-8,14,20H,9-13,15H2,1-3H3,(H,24,26)
InChIKeyXNSVWLOMSDOVOQ-UHFFFAOYSA-N
XLogP4.90
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide with MolForge

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Related Compounds

(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 56503943
methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 78779871
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-(phenylcarbamoylamino)benzamide
CID 56568887
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55960096
1-(3-methylbut-2-enyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-amine
CID 54912882
N,4-dimethyl-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]amino]benzamide
CID 46439270
N-[3-(2-methoxyethoxy)propyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55437968
N-(3-acetamido-4-methylphenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55847335
ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 27554830
2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]-N-propylacetamide
CID 134014577
N-cyclopropyl-4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]benzenesulfonamide
CID 56503129
N-(dicyclopropylmethyl)-N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 49398291

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (CID 56569543) is N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is CC(C)=CCN1CCC(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)CC1.
What is the InChIKey of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is XNSVWLOMSDOVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS2/c1-16(2)8-11-25-12-9-20(10-13-25)24-21(26)19-6-4-18(5-7-19)15-28-22-23-17(3)14-27-22/h4-8,14,20H,9-13,15H2,1-3H3,(H,24,26).
What are the key properties of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 415.63 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 56569543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).