1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine

C22H23N7S — CID 169095796

IUPAC1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine
SMILESc1cc2cc(CNCC3CCC3)[nH]c2cc1Cn1cc(-c2cn3cncc3s2)nn1
InChIInChI=1S/C22H23N7S/c1-2-15(3-1)8-23-9-18-7-17-5-4-16(6-19(17)25-18)11-29-12-20(26-27-29)21-13-28-14-24-10-22(28)30-21/h4-7,10,12-15,23,25H,1-3,8-9,11H2
InChIKeyWMOBOIVIIRGUNH-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.07
Rot. Bonds7

About 1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine

1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine (PubChem CID 169095796) has the molecular formula C22H23N7S and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine
PubChem CID169095796
Molecular FormulaC22H23N7S
Molecular Weight417.54 g/mol
Exact Mass417.17
IUPAC Name1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine
SMILESc1cc2cc(CNCC3CCC3)[nH]c2cc1Cn1cc(-c2cn3cncc3s2)nn1
InChIInChI=1S/C22H23N7S/c1-2-15(3-1)8-23-9-18-7-17-5-4-16(6-19(17)25-18)11-29-12-20(26-27-29)21-13-28-14-24-10-22(28)30-21/h4-7,10,12-15,23,25H,1-3,8-9,11H2
InChIKeyWMOBOIVIIRGUNH-UHFFFAOYSA-N
XLogP4.07
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine?
The IUPAC name of 1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine (CID 169095796) is 1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine?
The canonical SMILES for 1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine is c1cc2cc(CNCC3CCC3)[nH]c2cc1Cn1cc(-c2cn3cncc3s2)nn1.
What is the InChIKey of 1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine?
The InChIKey is WMOBOIVIIRGUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7S/c1-2-15(3-1)8-23-9-18-7-17-5-4-16(6-19(17)25-18)11-29-12-20(26-27-29)21-13-28-14-24-10-22(28)30-21/h4-7,10,12-15,23,25H,1-3,8-9,11H2.
What are the key properties of 1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine?
1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine has a molecular weight of 417.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine is sourced from PubChem (CID 169095796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).