1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone

C22H24N6OS2 — CID 158504168

IUPAC1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone
SMILESCc1cnc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCCC3)n2)s1
InChIInChI=1S/C22H24N6OS2/c1-14-13-23-21(30-14)25-19-24-20(28-10-2-3-11-28)27-22(26-19)31-17-8-4-15(5-9-17)12-18(29)16-6-7-16/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,23,24,25,26,27)
InChIKeyRJGLDBMHBLMQAG-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.65
Rot. Bonds8

About 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone

1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone (PubChem CID 158504168) has the molecular formula C22H24N6OS2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone
PubChem CID158504168
Molecular FormulaC22H24N6OS2
Molecular Weight452.61 g/mol
Exact Mass452.15
IUPAC Name1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone
SMILESCc1cnc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCCC3)n2)s1
InChIInChI=1S/C22H24N6OS2/c1-14-13-23-21(30-14)25-19-24-20(28-10-2-3-11-28)27-22(26-19)31-17-8-4-15(5-9-17)12-18(29)16-6-7-16/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,23,24,25,26,27)
InChIKeyRJGLDBMHBLMQAG-UHFFFAOYSA-N
XLogP4.65
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone (CID 158504168) is 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone is Cc1cnc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCCC3)n2)s1.
What is the InChIKey of 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?
The InChIKey is RJGLDBMHBLMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS2/c1-14-13-23-21(30-14)25-19-24-20(28-10-2-3-11-28)27-22(26-19)31-17-8-4-15(5-9-17)12-18(29)16-6-7-16/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,23,24,25,26,27).
What are the key properties of 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone?
1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone has a molecular weight of 452.61 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone is sourced from PubChem (CID 158504168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).