2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C27H35N7OS2 — CID 154653845

IUPAC2,8-diazaspiro[5.5]undecan-2-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)N5CCCC6(CCCNC6)C5)cc4s3)C2)nc1
InChIInChI=1S/C27H35N7OS2/c1-36-21-14-29-25(30-15-21)31-19-5-6-20(13-19)32-26-33-22-7-4-18(12-23(22)37-26)24(35)34-11-3-9-27(17-34)8-2-10-28-16-27/h4,7,12,14-15,19-20,28H,2-3,5-6,8-11,13,16-17H2,1H3,(H,32,33)(H,29,30,31)/t19-,20-,27?/m0/s1
InChIKeyCBLGQYWWVWIEQK-BPGSNBDMSA-N
MW537.76 g/mol
LogP4.86
Rot. Bonds6

About 2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653845) has the molecular formula C27H35N7OS2 and a molecular weight of 537.76 g/mol. Its IUPAC name is 2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653845
Molecular FormulaC27H35N7OS2
Molecular Weight537.76 g/mol
Exact Mass537.23
IUPAC Name2,8-diazaspiro[5.5]undecan-2-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)N5CCCC6(CCCNC6)C5)cc4s3)C2)nc1
InChIInChI=1S/C27H35N7OS2/c1-36-21-14-29-25(30-15-21)31-19-5-6-20(13-19)32-26-33-22-7-4-18(12-23(22)37-26)24(35)34-11-3-9-27(17-34)8-2-10-28-16-27/h4,7,12,14-15,19-20,28H,2-3,5-6,8-11,13,16-17H2,1H3,(H,32,33)(H,29,30,31)/t19-,20-,27?/m0/s1
InChIKeyCBLGQYWWVWIEQK-BPGSNBDMSA-N
XLogP4.86
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.76
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,8-diazaspiro[5.5]undecan-2-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 2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of 2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653845) is 2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for 2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for 2,8-diazaspiro[5.5]undecan-2-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)N5CCCC6(CCCNC6)C5)cc4s3)C2)nc1.
What is the InChIKey of 2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is CBLGQYWWVWIEQK-BPGSNBDMSA-N. The full InChI is InChI=1S/C27H35N7OS2/c1-36-21-14-29-25(30-15-21)31-19-5-6-20(13-19)32-26-33-22-7-4-18(12-23(22)37-26)24(35)34-11-3-9-27(17-34)8-2-10-28-16-27/h4,7,12,14-15,19-20,28H,2-3,5-6,8-11,13,16-17H2,1H3,(H,32,33)(H,29,30,31)/t19-,20-,27?/m0/s1.
What are the key properties of 2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 537.76 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diazaspiro[5.5]undecan-2-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).