2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C25H31N7OS2 — CID 154653656

IUPAC2,7-diazaspiro[3.5]nonan-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)N5CCC6(CC5)CNC6)cc4s3)C2)nc1
InChIInChI=1S/C25H31N7OS2/c1-34-19-12-27-23(28-13-19)29-17-3-4-18(11-17)30-24-31-20-5-2-16(10-21(20)35-24)22(33)32-8-6-25(7-9-32)14-26-15-25/h2,5,10,12-13,17-18,26H,3-4,6-9,11,14-15H2,1H3,(H,30,31)(H,27,28,29)/t17-,18-/m0/s1
InChIKeyDBMXOYNKXNXVJV-ROUUACIJSA-N
MW509.71 g/mol
LogP4.08
Rot. Bonds6

About 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653656) has the molecular formula C25H31N7OS2 and a molecular weight of 509.71 g/mol. Its IUPAC name is 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653656
Molecular FormulaC25H31N7OS2
Molecular Weight509.71 g/mol
Exact Mass509.20
IUPAC Name2,7-diazaspiro[3.5]nonan-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)N5CCC6(CC5)CNC6)cc4s3)C2)nc1
InChIInChI=1S/C25H31N7OS2/c1-34-19-12-27-23(28-13-19)29-17-3-4-18(11-17)30-24-31-20-5-2-16(10-21(20)35-24)22(33)32-8-6-25(7-9-32)14-26-15-25/h2,5,10,12-13,17-18,26H,3-4,6-9,11,14-15H2,1H3,(H,30,31)(H,27,28,29)/t17-,18-/m0/s1
InChIKeyDBMXOYNKXNXVJV-ROUUACIJSA-N
XLogP4.08
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.71
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,7-diazaspiro[3.5]nonan-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 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653656) is 2,7-diazaspiro[3.5]nonan-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 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for 2,7-diazaspiro[3.5]nonan-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)N5CCC6(CC5)CNC6)cc4s3)C2)nc1.
What is the InChIKey of 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is DBMXOYNKXNXVJV-ROUUACIJSA-N. The full InChI is InChI=1S/C25H31N7OS2/c1-34-19-12-27-23(28-13-19)29-17-3-4-18(11-17)30-24-31-20-5-2-16(10-21(20)35-24)22(33)32-8-6-25(7-9-32)14-26-15-25/h2,5,10,12-13,17-18,26H,3-4,6-9,11,14-15H2,1H3,(H,30,31)(H,27,28,29)/t17-,18-/m0/s1.
What are the key properties of 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 509.71 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diazaspiro[3.5]nonan-7-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).