(3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol

C23H25Cl2N3O2S — CID 71813975

IUPAC(3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@H]1C[C@@H](O)CN1CCCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C23H25Cl2N3O2S/c24-20-8-5-16(10-21(20)25)22-14-31-23(27-22)26-17-6-3-15(4-7-17)2-1-9-28-12-19(30)11-18(28)13-29/h3-8,10,14,18-19,29-30H,1-2,9,11-13H2,(H,26,27)/t18-,19-/m1/s1
InChIKeyGMGHOLUNDWPBND-RTBURBONSA-N
MW478.45 g/mol
LogP5.22
Rot. Bonds8

About (3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol

(3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 71813975) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is (3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID71813975
Molecular FormulaC23H25Cl2N3O2S
Molecular Weight478.45 g/mol
Exact Mass477.10
IUPAC Name(3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@H]1C[C@@H](O)CN1CCCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C23H25Cl2N3O2S/c24-20-8-5-16(10-21(20)25)22-14-31-23(27-22)26-17-6-3-15(4-7-17)2-1-9-28-12-19(30)11-18(28)13-29/h3-8,10,14,18-19,29-30H,1-2,9,11-13H2,(H,26,27)/t18-,19-/m1/s1
InChIKeyGMGHOLUNDWPBND-RTBURBONSA-N
XLogP5.22
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Amgen-23
CID 71627420
(2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71812415
(3R,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 71813832
(3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 71813976
(3S,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 71813977
[(2R)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol
CID 71814493
[(2R)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol
CID 71814497
[(2R)-1-[2-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol
CID 71814498
(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-4-ol
CID 71814675
(2R,4S)-1-[2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71814677
(2R,4S)-1-[2-[4-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71814679
(2R,4S)-1-[2-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71814850

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol (CID 71813975) is (3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol is OC[C@H]1C[C@@H](O)CN1CCCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of (3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is GMGHOLUNDWPBND-RTBURBONSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S/c24-20-8-5-16(10-21(20)25)22-14-31-23(27-22)26-17-6-3-15(4-7-17)2-1-9-28-12-19(30)11-18(28)13-29/h3-8,10,14,18-19,29-30H,1-2,9,11-13H2,(H,26,27)/t18-,19-/m1/s1.
What are the key properties of (3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
(3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 478.45 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 71813975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).