N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C21H17Cl2N3O3S — CID 58048589

IUPACN-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESN[C@H](c1ccc(Cl)c(Cl)c1)c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C21H17Cl2N3O3S/c22-13-3-1-11(7-14(13)23)18(24)17-9-25-20(30-17)26-19(27)21(5-6-21)12-2-4-15-16(8-12)29-10-28-15/h1-4,7-9,18H,5-6,10,24H2,(H,25,26,27)/t18-/m1/s1
InChIKeyJJXTZECXWUQLRG-GOSISDBHSA-N
MW462.36 g/mol
LogP4.90
Rot. Bonds5

About N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 58048589) has the molecular formula C21H17Cl2N3O3S and a molecular weight of 462.36 g/mol. Its IUPAC name is N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID58048589
Molecular FormulaC21H17Cl2N3O3S
Molecular Weight462.36 g/mol
Exact Mass461.04
IUPAC NameN-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESN[C@H](c1ccc(Cl)c(Cl)c1)c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C21H17Cl2N3O3S/c22-13-3-1-11(7-14(13)23)18(24)17-9-25-20(30-17)26-19(27)21(5-6-21)12-2-4-15-16(8-12)29-10-28-15/h1-4,7-9,18H,5-6,10,24H2,(H,25,26,27)/t18-/m1/s1
InChIKeyJJXTZECXWUQLRG-GOSISDBHSA-N
XLogP4.90
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 129260305
1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609952
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-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 59765220
1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609789
1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58048513
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-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554370
1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609757
1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 86621212
1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609961
CID 87277658
CID 87277658

Frequently Asked Questions

What is the IUPAC name of N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 58048589) is N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is N[C@H](c1ccc(Cl)c(Cl)c1)c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is JJXTZECXWUQLRG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3S/c22-13-3-1-11(7-14(13)23)18(24)17-9-25-20(30-17)26-19(27)21(5-6-21)12-2-4-15-16(8-12)29-10-28-15/h1-4,7-9,18H,5-6,10,24H2,(H,25,26,27)/t18-/m1/s1.
What are the key properties of N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 462.36 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(R)-amino-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 58048589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).