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

C23H25Cl2N3O2S — CID 71813977

IUPAC(3S,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-MOPGFXCFSA-N
MW478.45 g/mol
LogP5.22
Rot. Bonds8

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

(3S,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 71813977) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is (3S,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(3S,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID71813977
Molecular FormulaC23H25Cl2N3O2S
Molecular Weight478.45 g/mol
Exact Mass477.10
IUPAC Name(3S,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-MOPGFXCFSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,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 (3S,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol (CID 71813977) is (3S,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 (3S,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 (3S,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 (3S,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-MOPGFXCFSA-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 (3S,5R)-1-[3-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]propyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
(3S,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 (3S,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 71813977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).