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

C24H25N5O2S2 — CID 90405784

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3scnc3-c3ccccc3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C24H25N5O2S2/c1-28-15-23(26-16-28)33(30,31)29-13-20(18-8-4-2-5-9-18)21(14-29)25-12-22-24(27-17-32-22)19-10-6-3-7-11-19/h2-11,15-17,20-21,25H,12-14H2,1H3/t20-,21+/m1/s1
InChIKeyPOWOWDWLIJVCMZ-RTWAWAEBSA-N
MW479.63 g/mol
LogP3.49
Rot. Bonds7

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

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine (PubChem CID 90405784) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
PubChem CID90405784
Molecular FormulaC24H25N5O2S2
Molecular Weight479.63 g/mol
Exact Mass479.14
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3scnc3-c3ccccc3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C24H25N5O2S2/c1-28-15-23(26-16-28)33(30,31)29-13-20(18-8-4-2-5-9-18)21(14-29)25-12-22-24(27-17-32-22)19-10-6-3-7-11-19/h2-11,15-17,20-21,25H,12-14H2,1H3/t20-,21+/m1/s1
InChIKeyPOWOWDWLIJVCMZ-RTWAWAEBSA-N
XLogP3.49
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.49
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-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine (CID 90405784) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCc3scnc3-c3ccccc3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine?
The InChIKey is POWOWDWLIJVCMZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-28-15-23(26-16-28)33(30,31)29-13-20(18-8-4-2-5-9-18)21(14-29)25-12-22-24(27-17-32-22)19-10-6-3-7-11-19/h2-11,15-17,20-21,25H,12-14H2,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine has a molecular weight of 479.63 g/mol, XLogP of 3.49, 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-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).