[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone

C26H33N3O2S — CID 68548055

IUPAC[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
SMILESC[C@H]1CCCN1CC1CCCN1C(=O)c1ccc(-c2ccc(C(=O)N3CCCC3)s2)cc1
InChIInChI=1S/C26H33N3O2S/c1-19-6-4-16-28(19)18-22-7-5-17-29(22)25(30)21-10-8-20(9-11-21)23-12-13-24(32-23)26(31)27-14-2-3-15-27/h8-13,19,22H,2-7,14-18H2,1H3/t19-,22?/m0/s1
InChIKeyLTMQCUYIMWKYAH-YDNXMHBPSA-N
MW451.64 g/mol
LogP4.74
Rot. Bonds5

About [2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone

[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone (PubChem CID 68548055) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is [2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
PubChem CID68548055
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
SMILESC[C@H]1CCCN1CC1CCCN1C(=O)c1ccc(-c2ccc(C(=O)N3CCCC3)s2)cc1
InChIInChI=1S/C26H33N3O2S/c1-19-6-4-16-28(19)18-22-7-5-17-29(22)25(30)21-10-8-20(9-11-21)23-12-13-24(32-23)26(31)27-14-2-3-15-27/h8-13,19,22H,2-7,14-18H2,1H3/t19-,22?/m0/s1
InChIKeyLTMQCUYIMWKYAH-YDNXMHBPSA-N
XLogP4.74
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone
CID 11683865
(4-bromophenyl)-[(2S)-2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 11965286
5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile
CID 68541680
[4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 59264668
[4-(5-ethylsulfonylthiophen-2-yl)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 59264699
cyclopropyl-[4-[3-fluoro-4-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]phenyl]methanone
CID 11676423
[5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone
CID 97023625
(2-methylpyrrolidin-1-yl)-[5-(4-phenoxyphenyl)thiophen-2-yl]methanone
CID 46082814
[4-(5-methylsulfanylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;[4-(5-methylsulfonylthiophen-2-yl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 68547697
[5-(4-cyclohexylphenyl)thiophen-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 92760451
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
[2-(aminomethyl)piperidin-1-yl]-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone
CID 119468773

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone?
The IUPAC name of [2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone (CID 68548055) is [2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone.
What is the SMILES notation for [2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone?
The canonical SMILES for [2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone is C[C@H]1CCCN1CC1CCCN1C(=O)c1ccc(-c2ccc(C(=O)N3CCCC3)s2)cc1.
What is the InChIKey of [2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone?
The InChIKey is LTMQCUYIMWKYAH-YDNXMHBPSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-19-6-4-16-28(19)18-22-7-5-17-29(22)25(30)21-10-8-20(9-11-21)23-12-13-24(32-23)26(31)27-14-2-3-15-27/h8-13,19,22H,2-7,14-18H2,1H3/t19-,22?/m0/s1.
What are the key properties of [2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone?
[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone has a molecular weight of 451.64 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone is sourced from PubChem (CID 68548055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).