6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline

C21H25N5S — CID 175066783

IUPAC6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline
SMILESCc1c(N)cccc1-c1ccc(Cc2nnc(C3(N)CCC3)s2)c(N)c1C
InChIInChI=1S/C21H25N5S/c1-12-15(5-3-6-17(12)22)16-8-7-14(19(23)13(16)2)11-18-25-26-20(27-18)21(24)9-4-10-21/h3,5-8H,4,9-11,22-24H2,1-2H3
InChIKeyULIWJYMGSDLSDM-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.92
Rot. Bonds4

About 6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline

6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline (PubChem CID 175066783) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline.

Molecular Properties

Compound Name6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline
PubChem CID175066783
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline
SMILESCc1c(N)cccc1-c1ccc(Cc2nnc(C3(N)CCC3)s2)c(N)c1C
InChIInChI=1S/C21H25N5S/c1-12-15(5-3-6-17(12)22)16-8-7-14(19(23)13(16)2)11-18-25-26-20(27-18)21(24)9-4-10-21/h3,5-8H,4,9-11,22-24H2,1-2H3
InChIKeyULIWJYMGSDLSDM-UHFFFAOYSA-N
XLogP3.92
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 88887980
CID 88887980
CID 88887987
CID 88887987
2-[5-(4-Tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline
CID 177007472
2-Methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
CID 82470144
2-Methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline
CID 82475659
2-Methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline
CID 82475665
2-Methyl-5-[2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethyl]aniline
CID 82485332
2-Methyl-5-(5-phenyl-1,3,4-thiadiazol-2-YL)aniline
CID 178414119

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline?
The IUPAC name of 6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline (CID 175066783) is 6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline.
What is the SMILES notation for 6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline?
The canonical SMILES for 6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline is Cc1c(N)cccc1-c1ccc(Cc2nnc(C3(N)CCC3)s2)c(N)c1C.
What is the InChIKey of 6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline?
The InChIKey is ULIWJYMGSDLSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-12-15(5-3-6-17(12)22)16-8-7-14(19(23)13(16)2)11-18-25-26-20(27-18)21(24)9-4-10-21/h3,5-8H,4,9-11,22-24H2,1-2H3.
What are the key properties of 6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline?
6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline has a molecular weight of 379.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(1-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]methyl]-3-(3-amino-2-methylphenyl)-2-methylaniline is sourced from PubChem (CID 175066783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).