5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine

C20H18ClN3O2S — CID 126486848

IUPAC5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine
SMILESNC(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
InChIInChI=1S/C20H18ClN3O2S/c21-14-4-2-1-3-13(14)18(22)17-10-23-19(27-17)24-20(7-8-20)12-5-6-15-16(9-12)26-11-25-15/h1-6,9-10,18H,7-8,11,22H2,(H,23,24)
InChIKeyDYAIGKCDLRJXMM-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.67
Rot. Bonds5

About 5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine

5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine (PubChem CID 126486848) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine
PubChem CID126486848
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine
SMILESNC(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
InChIInChI=1S/C20H18ClN3O2S/c21-14-4-2-1-3-13(14)18(22)17-10-23-19(27-17)24-20(7-8-20)12-5-6-15-16(9-12)26-11-25-15/h1-6,9-10,18H,7-8,11,22H2,(H,23,24)
InChIKeyDYAIGKCDLRJXMM-UHFFFAOYSA-N
XLogP4.67
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine (CID 126486848) is 5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine is NC(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl.
What is the InChIKey of 5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine?
The InChIKey is DYAIGKCDLRJXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-14-4-2-1-3-13(14)18(22)17-10-23-19(27-17)24-20(7-8-20)12-5-6-15-16(9-12)26-11-25-15/h1-6,9-10,18H,7-8,11,22H2,(H,23,24).
What are the key properties of 5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine?
5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine has a molecular weight of 399.90 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(2-chlorophenyl)methyl]-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 126486848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).