(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine

C25H27N5O2S2 — CID 90405667

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCc1nc(-c2ccccc2)sc1CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H27N5O2S2/c1-18-23(33-25(28-18)20-11-7-4-8-12-20)13-26-22-15-30(14-21(22)19-9-5-3-6-10-19)34(31,32)24-16-29(2)17-27-24/h3-12,16-17,21-22,26H,13-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyIAFCEWDUFFZRLC-YADHBBJMSA-N
MW493.66 g/mol
LogP3.80
Rot. Bonds7

About (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 90405667) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID90405667
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCc1nc(-c2ccccc2)sc1CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H27N5O2S2/c1-18-23(33-25(28-18)20-11-7-4-8-12-20)13-26-22-15-30(14-21(22)19-9-5-3-6-10-19)34(31,32)24-16-29(2)17-27-24/h3-12,16-17,21-22,26H,13-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyIAFCEWDUFFZRLC-YADHBBJMSA-N
XLogP3.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine (CID 90405667) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine is Cc1nc(-c2ccccc2)sc1CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is IAFCEWDUFFZRLC-YADHBBJMSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-18-23(33-25(28-18)20-11-7-4-8-12-20)13-26-22-15-30(14-21(22)19-9-5-3-6-10-19)34(31,32)24-16-29(2)17-27-24/h3-12,16-17,21-22,26H,13-15H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 493.66 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).