[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone

C25H32N4O2S — CID 11683865

IUPAC[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone
SMILESCC1CCCN1CC1CCCN1C(=O)c1ccc(-c2ncc(C(=O)N3CCCC3)s2)cc1
InChIInChI=1S/C25H32N4O2S/c1-18-6-4-14-28(18)17-21-7-5-15-29(21)24(30)20-10-8-19(9-11-20)23-26-16-22(32-23)25(31)27-12-2-3-13-27/h8-11,16,18,21H,2-7,12-15,17H2,1H3
InChIKeyCHRGICQCDDMXJK-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.14
Rot. Bonds5

About [2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone

[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone (PubChem CID 11683865) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is [2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone
PubChem CID11683865
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone
SMILESCC1CCCN1CC1CCCN1C(=O)c1ccc(-c2ncc(C(=O)N3CCCC3)s2)cc1
InChIInChI=1S/C25H32N4O2S/c1-18-6-4-14-28(18)17-21-7-5-15-29(21)24(30)20-10-8-19(9-11-20)23-26-16-22(32-23)25(31)27-12-2-3-13-27/h8-11,16,18,21H,2-7,12-15,17H2,1H3
InChIKeyCHRGICQCDDMXJK-UHFFFAOYSA-N
XLogP4.14
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
CID 68548055
(4-bromophenyl)-[(2S)-2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 11965286
[4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 59264668
[2-(aminomethyl)pyrrolidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 119631252
5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile
CID 68541680
[1-(2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 86990968
3-[(2R)-1-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]piperidin-2-yl]propanoic acid
CID 124691573
(2R,3R)-2-methyl-1-(2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122116408
cyclopropyl-[4-[3-fluoro-4-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]phenyl]methanone
CID 11676423
[4-(dimethylamino)piperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 56819559
4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid
CID 142738667
(4-fluorophenyl)-[4-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methanone
CID 139004966

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone?
The IUPAC name of [2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone (CID 11683865) is [2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone.
What is the SMILES notation for [2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone?
The canonical SMILES for [2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone is CC1CCCN1CC1CCCN1C(=O)c1ccc(-c2ncc(C(=O)N3CCCC3)s2)cc1.
What is the InChIKey of [2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone?
The InChIKey is CHRGICQCDDMXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-18-6-4-14-28(18)17-21-7-5-15-29(21)24(30)20-10-8-19(9-11-20)23-26-16-22(32-23)25(31)27-12-2-3-13-27/h8-11,16,18,21H,2-7,12-15,17H2,1H3.
What are the key properties of [2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone?
[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone has a molecular weight of 452.62 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone is sourced from PubChem (CID 11683865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).