8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

C26H31N7O2S2 — CID 154653490

IUPAC8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC6(CC5)CNC(=O)C6)cc4s3)C2)nc1
InChIInChI=1S/C26H31N7O2S2/c1-36-19-13-27-24(28-14-19)30-17-3-4-18(11-17)31-25-32-20-5-2-16(10-21(20)37-25)23(35)33-8-6-26(7-9-33)12-22(34)29-15-26/h2,5,10,13-14,17-18H,3-4,6-9,11-12,15H2,1H3,(H,29,34)(H,31,32)(H,27,28,30)/t17-,18-/m0/s1
InChIKeyAQAFSXALNZNTCJ-ROUUACIJSA-N
MW537.72 g/mol
LogP4.00
Rot. Bonds6

About 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 154653490) has the molecular formula C26H31N7O2S2 and a molecular weight of 537.72 g/mol. Its IUPAC name is 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID154653490
Molecular FormulaC26H31N7O2S2
Molecular Weight537.72 g/mol
Exact Mass537.20
IUPAC Name8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC6(CC5)CNC(=O)C6)cc4s3)C2)nc1
InChIInChI=1S/C26H31N7O2S2/c1-36-19-13-27-24(28-14-19)30-17-3-4-18(11-17)31-25-32-20-5-2-16(10-21(20)37-25)23(35)33-8-6-26(7-9-33)12-22(34)29-15-26/h2,5,10,13-14,17-18H,3-4,6-9,11-12,15H2,1H3,(H,29,34)(H,31,32)(H,27,28,30)/t17-,18-/m0/s1
InChIKeyAQAFSXALNZNTCJ-ROUUACIJSA-N
XLogP4.00
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.72
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one (CID 154653490) is 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCC6(CC5)CNC(=O)C6)cc4s3)C2)nc1.
What is the InChIKey of 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is AQAFSXALNZNTCJ-ROUUACIJSA-N. The full InChI is InChI=1S/C26H31N7O2S2/c1-36-19-13-27-24(28-14-19)30-17-3-4-18(11-17)31-25-32-20-5-2-16(10-21(20)37-25)23(35)33-8-6-26(7-9-33)12-22(34)29-15-26/h2,5,10,13-14,17-18H,3-4,6-9,11-12,15H2,1H3,(H,29,34)(H,31,32)(H,27,28,30)/t17-,18-/m0/s1.
What are the key properties of 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 537.72 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 154653490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).