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

C22H23Cl2N3O2S — CID 71813976

IUPAC(3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@H]1C[C@H](O)CN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C22H23Cl2N3O2S/c23-19-6-3-15(9-20(19)24)21-13-30-22(26-21)25-16-4-1-14(2-5-16)7-8-27-11-18(29)10-17(27)12-28/h1-6,9,13,17-18,28-29H,7-8,10-12H2,(H,25,26)/t17-,18+/m1/s1
InChIKeyRCNOZNMHXCFQMD-MSOLQXFVSA-N
MW464.42 g/mol
LogP4.83
Rot. Bonds7

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

(3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 71813976) has the molecular formula C22H23Cl2N3O2S and a molecular weight of 464.42 g/mol. Its IUPAC name is (3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID71813976
Molecular FormulaC22H23Cl2N3O2S
Molecular Weight464.42 g/mol
Exact Mass463.09
IUPAC Name(3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESOC[C@H]1C[C@H](O)CN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C22H23Cl2N3O2S/c23-19-6-3-15(9-20(19)24)21-13-30-22(26-21)25-16-4-1-14(2-5-16)7-8-27-11-18(29)10-17(27)12-28/h1-6,9,13,17-18,28-29H,7-8,10-12H2,(H,25,26)/t17-,18+/m1/s1
InChIKeyRCNOZNMHXCFQMD-MSOLQXFVSA-N
XLogP4.83
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanol
CID 71814305
(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol
CID 71814848
[1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-2-yl]methanol
CID 71813506
4-(3,4-dichlorophenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 166194872
4-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 25101049
3-[4-[[4-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]propan-1-ol
CID 66554895
[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]methanol
CID 118713961
[(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol
CID 71814496
N-(3-benzylphenyl)-4-(3,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 58791991
N-[4-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 3880487
2-chloro-N-[4-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 42764618
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol (CID 71813976) is (3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol is OC[C@H]1C[C@H](O)CN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of (3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is RCNOZNMHXCFQMD-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c23-19-6-3-15(9-20(19)24)21-13-30-22(26-21)25-16-4-1-14(2-5-16)7-8-27-11-18(29)10-17(27)12-28/h1-6,9,13,17-18,28-29H,7-8,10-12H2,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of (3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
(3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 464.42 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 71813976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).