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

C23H26N10OS2 — CID 154653993

IUPAC6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(NN[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCn6cnnc6C5)cc4s3)C2)nc1
InChIInChI=1S/C23H26N10OS2/c1-35-17-10-24-22(25-11-17)31-29-16-4-3-15(9-16)27-23-28-18-5-2-14(8-19(18)36-23)21(34)32-6-7-33-13-26-30-20(33)12-32/h2,5,8,10-11,13,15-16,29H,3-4,6-7,9,12H2,1H3,(H,27,28)(H,24,25,31)/t15-,16-/m0/s1
InChIKeyDOJKQUZGTZCOTB-HOTGVXAUSA-N
MW522.66 g/mol
LogP3.01
Rot. Bonds7

About 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]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-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653993) has the molecular formula C23H26N10OS2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]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-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653993
Molecular FormulaC23H26N10OS2
Molecular Weight522.66 g/mol
Exact Mass522.17
IUPAC Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(NN[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCn6cnnc6C5)cc4s3)C2)nc1
InChIInChI=1S/C23H26N10OS2/c1-35-17-10-24-22(25-11-17)31-29-16-4-3-15(9-16)27-23-28-18-5-2-14(8-19(18)36-23)21(34)32-6-7-33-13-26-30-20(33)12-32/h2,5,8,10-11,13,15-16,29H,3-4,6-7,9,12H2,1H3,(H,27,28)(H,24,25,31)/t15-,16-/m0/s1
InChIKeyDOJKQUZGTZCOTB-HOTGVXAUSA-N
XLogP3.01
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]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-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]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-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653993) is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[[(1S,3S)-3-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]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-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]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-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(NN[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-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is DOJKQUZGTZCOTB-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H26N10OS2/c1-35-17-10-24-22(25-11-17)31-29-16-4-3-15(9-16)27-23-28-18-5-2-14(8-19(18)36-23)21(34)32-6-7-33-13-26-30-20(33)12-32/h2,5,8,10-11,13,15-16,29H,3-4,6-7,9,12H2,1H3,(H,27,28)(H,24,25,31)/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-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]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-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 522.66 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 12 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-[2-(5-methylsulfanylpyrimidin-2-yl)hydrazinyl]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).