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

C23H24ClN3O3S — CID 126487128

IUPAC(2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol
SMILESC[C@@H](O)CNC(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
InChIInChI=1S/C23H24ClN3O3S/c1-14(28)11-25-21(16-4-2-3-5-17(16)24)20-12-26-22(31-20)27-23(8-9-23)15-6-7-18-19(10-15)30-13-29-18/h2-7,10,12,14,21,25,28H,8-9,11,13H2,1H3,(H,26,27)/t14-,21?/m1/s1
InChIKeyAQRPUKJVZCJVOE-CKAQCJTGSA-N
MW457.98 g/mol
LogP4.69
Rot. Bonds8

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

(2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol (PubChem CID 126487128) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is (2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol
PubChem CID126487128
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name(2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol
SMILESC[C@@H](O)CNC(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
InChIInChI=1S/C23H24ClN3O3S/c1-14(28)11-25-21(16-4-2-3-5-17(16)24)20-12-26-22(31-20)27-23(8-9-23)15-6-7-18-19(10-15)30-13-29-18/h2-7,10,12,14,21,25,28H,8-9,11,13H2,1H3,(H,26,27)/t14-,21?/m1/s1
InChIKeyAQRPUKJVZCJVOE-CKAQCJTGSA-N
XLogP4.69
TPSA75.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol with MolForge

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Related Compounds

5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine
CID 126486848
N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine
CID 126487040
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554295
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554430
(3R)-1-[1-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-2-(2-chlorophenyl)ethyl]pyrrolidin-3-ol
CID 126487129
N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 126487060
N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-(2,2-dimethyl-1-piperidin-1-ylpropyl)-1,3-thiazol-2-amine
CID 126487073
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(dimethylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609794
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609762
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone
CID 58554491
N-[5-[(1S,4S)-6-amino-1-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 129260316
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554278

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol (CID 126487128) is (2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol is C[C@@H](O)CNC(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl.
What is the InChIKey of (2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol?
The InChIKey is AQRPUKJVZCJVOE-CKAQCJTGSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-14(28)11-25-21(16-4-2-3-5-17(16)24)20-12-26-22(31-20)27-23(8-9-23)15-6-7-18-19(10-15)30-13-29-18/h2-7,10,12,14,21,25,28H,8-9,11,13H2,1H3,(H,26,27)/t14-,21?/m1/s1.
What are the key properties of (2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol?
(2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol has a molecular weight of 457.98 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]amino]propan-2-ol is sourced from PubChem (CID 126487128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).