(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone

C22H23N3OS2 — CID 56503943

IUPAC(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
SMILESCc1csc(SCc2ccc(C(=O)N3CCC(Nc4ccccc4)C3)cc2)n1
InChIInChI=1S/C22H23N3OS2/c1-16-14-27-22(23-16)28-15-17-7-9-18(10-8-17)21(26)25-12-11-20(13-25)24-19-5-3-2-4-6-19/h2-10,14,20,24H,11-13,15H2,1H3
InChIKeyPQGPREQEKBQBHH-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.07
Rot. Bonds6

About (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone

(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone (PubChem CID 56503943) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
PubChem CID56503943
Molecular FormulaC22H23N3OS2
Molecular Weight409.58 g/mol
Exact Mass409.13
IUPAC Name(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
SMILESCc1csc(SCc2ccc(C(=O)N3CCC(Nc4ccccc4)C3)cc2)n1
InChIInChI=1S/C22H23N3OS2/c1-16-14-27-22(23-16)28-15-17-7-9-18(10-8-17)21(26)25-12-11-20(13-25)24-19-5-3-2-4-6-19/h2-10,14,20,24H,11-13,15H2,1H3
InChIKeyPQGPREQEKBQBHH-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone with MolForge

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Related Compounds

methyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 78779871
2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]-N-propylacetamide
CID 134014577
ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 27554830
(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 42922853
N-(3-methoxypropyl)-2-[4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]acetamide
CID 55429028
(3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone
CID 56502676
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 134063523
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 30952784
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 56569543
3-[1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidin-4-yl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
CID 135996423
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 27538951
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 (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone (CID 56503943) is (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone is Cc1csc(SCc2ccc(C(=O)N3CCC(Nc4ccccc4)C3)cc2)n1.
What is the InChIKey of (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone?
The InChIKey is PQGPREQEKBQBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-16-14-27-22(23-16)28-15-17-7-9-18(10-8-17)21(26)25-12-11-20(13-25)24-19-5-3-2-4-6-19/h2-10,14,20,24H,11-13,15H2,1H3.
What are the key properties of (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone?
(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone has a molecular weight of 409.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 56503943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).