6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C23H25N9OS2 — CID 154653535

IUPAC6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCn6cnnc6C5)cc4s3)C2)nc1
InChIInChI=1S/C23H25N9OS2/c1-34-17-10-24-22(25-11-17)27-15-3-4-16(9-15)28-23-29-18-5-2-14(8-19(18)35-23)21(33)31-6-7-32-13-26-30-20(32)12-31/h2,5,8,10-11,13,15-16H,3-4,6-7,9,12H2,1H3,(H,28,29)(H,24,25,27)/t15-,16-/m0/s1
InChIKeyDXPALDKJYRWLQJ-HOTGVXAUSA-N
MW507.65 g/mol
LogP3.50
Rot. Bonds6

About 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653535) has the molecular formula C23H25N9OS2 and a molecular weight of 507.65 g/mol. Its IUPAC name is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653535
Molecular FormulaC23H25N9OS2
Molecular Weight507.65 g/mol
Exact Mass507.16
IUPAC Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCn6cnnc6C5)cc4s3)C2)nc1
InChIInChI=1S/C23H25N9OS2/c1-34-17-10-24-22(25-11-17)27-15-3-4-16(9-15)28-23-29-18-5-2-14(8-19(18)35-23)21(33)31-6-7-32-13-26-30-20(32)12-31/h2,5,8,10-11,13,15-16H,3-4,6-7,9,12H2,1H3,(H,28,29)(H,24,25,27)/t15-,16-/m0/s1
InChIKeyDXPALDKJYRWLQJ-HOTGVXAUSA-N
XLogP3.50
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653535) is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCn6cnnc6C5)cc4s3)C2)nc1.
What is the InChIKey of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is DXPALDKJYRWLQJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H25N9OS2/c1-34-17-10-24-22(25-11-17)27-15-3-4-16(9-15)28-23-29-18-5-2-14(8-19(18)35-23)21(33)31-6-7-32-13-26-30-20(32)12-31/h2,5,8,10-11,13,15-16H,3-4,6-7,9,12H2,1H3,(H,28,29)(H,24,25,27)/t15-,16-/m0/s1.
What are the key properties of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 507.65 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).