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

C25H27N5O2S2 — CID 90406636

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
SMILESCc1ccc(-c2ncc(CN[C@H]3CN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3c3ccccc3)s2)cc1
InChIInChI=1S/C25H27N5O2S2/c1-18-8-10-20(11-9-18)25-27-13-21(33-25)12-26-23-15-30(14-22(23)19-6-4-3-5-7-19)34(31,32)24-16-29(2)17-28-24/h3-11,13,16-17,22-23,26H,12,14-15H2,1-2H3/t22-,23+/m1/s1
InChIKeyBSOHPRUWVNLKPH-PKTZIBPZSA-N
MW493.66 g/mol
LogP3.80
Rot. Bonds7

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

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 90406636) 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-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
PubChem CID90406636
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
SMILESCc1ccc(-c2ncc(CN[C@H]3CN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3c3ccccc3)s2)cc1
InChIInChI=1S/C25H27N5O2S2/c1-18-8-10-20(11-9-18)25-27-13-21(33-25)12-26-23-15-30(14-22(23)19-6-4-3-5-7-19)34(31,32)24-16-29(2)17-28-24/h3-11,13,16-17,22-23,26H,12,14-15H2,1-2H3/t22-,23+/m1/s1
InChIKeyBSOHPRUWVNLKPH-PKTZIBPZSA-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-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine (CID 90406636) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[2-(4-methylphenyl)-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-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine is Cc1ccc(-c2ncc(CN[C@H]3CN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3c3ccccc3)s2)cc1.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is BSOHPRUWVNLKPH-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-18-8-10-20(11-9-18)25-27-13-21(33-25)12-26-23-15-30(14-22(23)19-6-4-3-5-7-19)34(31,32)24-16-29(2)17-28-24/h3-11,13,16-17,22-23,26H,12,14-15H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[2-(4-methylphenyl)-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-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90406636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).