(1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine

C22H22N8S — CID 25145474

IUPAC(1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
SMILESCn1cc(-c2cnc3ccc(Cc4nnc5sc([C@@H](N)CC6CC6)nn45)cc3c2)cn1
InChIInChI=1S/C22H22N8S/c1-29-12-17(11-25-29)16-9-15-6-14(4-5-19(15)24-10-16)8-20-26-27-22-30(20)28-21(31-22)18(23)7-13-2-3-13/h4-6,9-13,18H,2-3,7-8,23H2,1H3/t18-/m0/s1
InChIKeyBVUGTWVVHHCCGX-SFHVURJKSA-N
MW430.54 g/mol
LogP3.53
Rot. Bonds6

About (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine

(1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine (PubChem CID 25145474) has the molecular formula C22H22N8S and a molecular weight of 430.54 g/mol. Its IUPAC name is (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine.

Molecular Properties

Compound Name(1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
PubChem CID25145474
Molecular FormulaC22H22N8S
Molecular Weight430.54 g/mol
Exact Mass430.17
IUPAC Name(1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
SMILESCn1cc(-c2cnc3ccc(Cc4nnc5sc([C@@H](N)CC6CC6)nn45)cc3c2)cn1
InChIInChI=1S/C22H22N8S/c1-29-12-17(11-25-29)16-9-15-6-14(4-5-19(15)24-10-16)8-20-26-27-22-30(20)28-21(31-22)18(23)7-13-2-3-13/h4-6,9-13,18H,2-3,7-8,23H2,1H3/t18-/m0/s1
InChIKeyBVUGTWVVHHCCGX-SFHVURJKSA-N
XLogP3.53
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?
The IUPAC name of (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine (CID 25145474) is (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine.
What is the SMILES notation for (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?
The canonical SMILES for (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine is Cn1cc(-c2cnc3ccc(Cc4nnc5sc([C@@H](N)CC6CC6)nn45)cc3c2)cn1.
What is the InChIKey of (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?
The InChIKey is BVUGTWVVHHCCGX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N8S/c1-29-12-17(11-25-29)16-9-15-6-14(4-5-19(15)24-10-16)8-20-26-27-22-30(20)28-21(31-22)18(23)7-13-2-3-13/h4-6,9-13,18H,2-3,7-8,23H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine?
(1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine has a molecular weight of 430.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-cyclopropyl-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine is sourced from PubChem (CID 25145474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).