(3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol

C23H23Cl2N3OS — CID 126487159

IUPAC(3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(C(c2cnc(NC3(c4ccc(Cl)cc4)CC3)s2)c2ccccc2Cl)C1
InChIInChI=1S/C23H23Cl2N3OS/c24-16-7-5-15(6-8-16)23(10-11-23)27-22-26-13-20(30-22)21(28-12-9-17(29)14-28)18-3-1-2-4-19(18)25/h1-8,13,17,21,29H,9-12,14H2,(H,26,27)/t17-,21?/m1/s1
InChIKeyDSLNQFQVKKYLIR-OQHSHRKDSA-N
MW460.43 g/mol
LogP5.71
Rot. Bonds6

About (3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol

(3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 126487159) has the molecular formula C23H23Cl2N3OS and a molecular weight of 460.43 g/mol. Its IUPAC name is (3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
PubChem CID126487159
Molecular FormulaC23H23Cl2N3OS
Molecular Weight460.43 g/mol
Exact Mass459.09
IUPAC Name(3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(C(c2cnc(NC3(c4ccc(Cl)cc4)CC3)s2)c2ccccc2Cl)C1
InChIInChI=1S/C23H23Cl2N3OS/c24-16-7-5-15(6-8-16)23(10-11-23)27-22-26-13-20(30-22)21(28-12-9-17(29)14-28)18-3-1-2-4-19(18)25/h1-8,13,17,21,29H,9-12,14H2,(H,26,27)/t17-,21?/m1/s1
InChIKeyDSLNQFQVKKYLIR-OQHSHRKDSA-N
XLogP5.71
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 58554280
N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 58554301
N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 58554308
N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 58554314
N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 58554380
N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 58554480
(3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
CID 126487036
(3R)-1-[(2-chlorophenyl)-[2-[[1-(3-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
CID 126487124
(3R)-1-[(2-chlorophenyl)-[2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
CID 126487144
(3R)-1-[(2-chlorophenyl)-[2-[[1-(2-fluorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
CID 126487175
(3R)-1-[(S)-(2-amino-1,3-thiazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 144123015
N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 153902235

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol (CID 126487159) is (3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol is O[C@@H]1CCN(C(c2cnc(NC3(c4ccc(Cl)cc4)CC3)s2)c2ccccc2Cl)C1.
What is the InChIKey of (3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is DSLNQFQVKKYLIR-OQHSHRKDSA-N. The full InChI is InChI=1S/C23H23Cl2N3OS/c24-16-7-5-15(6-8-16)23(10-11-23)27-22-26-13-20(30-22)21(28-12-9-17(29)14-28)18-3-1-2-4-19(18)25/h1-8,13,17,21,29H,9-12,14H2,(H,26,27)/t17-,21?/m1/s1.
What are the key properties of (3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 460.43 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2-chlorophenyl)-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 126487159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).