N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine

C20H17N3O2S — CID 1185898

IUPACN-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine
SMILESCc1[nH]c2ccccc2c1[C@H](Nc1nccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O2S/c1-12-18(14-4-2-3-5-15(14)22-12)19(23-20-21-8-9-26-20)13-6-7-16-17(10-13)25-11-24-16/h2-10,19,22H,11H2,1H3,(H,21,23)/t19-/m1/s1
InChIKeyDJNUCQPGRNWGBO-LJQANCHMSA-N
MW363.44 g/mol
LogP4.86
Rot. Bonds4

About N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine

N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 1185898) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine
PubChem CID1185898
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC NameN-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine
SMILESCc1[nH]c2ccccc2c1[C@H](Nc1nccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O2S/c1-12-18(14-4-2-3-5-15(14)22-12)19(23-20-21-8-9-26-20)13-6-7-16-17(10-13)25-11-24-16/h2-10,19,22H,11H2,1H3,(H,21,23)/t19-/m1/s1
InChIKeyDJNUCQPGRNWGBO-LJQANCHMSA-N
XLogP4.86
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
CID 23819263
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684
3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole
CID 23878995
N-[(R)-(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
CID 1192851
4-methyl-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]pyridin-2-amine
CID 1404025
N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110782363
4-methyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]aniline
CID 4124907
2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 4125263
3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 1226521
N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
CID 23821424
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024703
2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1189558

Frequently Asked Questions

What is the IUPAC name of N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine (CID 1185898) is N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine is Cc1[nH]c2ccccc2c1[C@H](Nc1nccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is DJNUCQPGRNWGBO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-12-18(14-4-2-3-5-15(14)22-12)19(23-20-21-8-9-26-20)13-6-7-16-17(10-13)25-11-24-16/h2-10,19,22H,11H2,1H3,(H,21,23)/t19-/m1/s1.
What are the key properties of N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine?
N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 363.44 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 1185898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).