tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C28H37N7O3S — CID 136932655

IUPACtert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc(N[C@@H]4CCCNC4)c(-c4nc5ccccc5s4)c(=O)[nH]3)CC2)C1
InChIInChI=1S/C28H37N7O3S/c1-27(2,3)38-26(37)35-16-28(17-35)10-13-34(14-11-28)25-32-22(30-18-7-6-12-29-15-18)21(23(36)33-25)24-31-19-8-4-5-9-20(19)39-24/h4-5,8-9,18,29H,6-7,10-17H2,1-3H3,(H2,30,32,33,36)/t18-/m1/s1
InChIKeyZZCMBZFVTOHJBA-GOSISDBHSA-N
MW551.72 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 136932655) has the molecular formula C28H37N7O3S and a molecular weight of 551.72 g/mol. Its IUPAC name is tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID136932655
Molecular FormulaC28H37N7O3S
Molecular Weight551.72 g/mol
Exact Mass551.27
IUPAC Nametert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc(N[C@@H]4CCCNC4)c(-c4nc5ccccc5s4)c(=O)[nH]3)CC2)C1
InChIInChI=1S/C28H37N7O3S/c1-27(2,3)38-26(37)35-16-28(17-35)10-13-34(14-11-28)25-32-22(30-18-7-6-12-29-15-18)21(23(36)33-25)24-31-19-8-4-5-9-20(19)39-24/h4-5,8-9,18,29H,6-7,10-17H2,1-3H3,(H2,30,32,33,36)/t18-/m1/s1
InChIKeyZZCMBZFVTOHJBA-GOSISDBHSA-N
XLogP4.05
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 136932655) is tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3nc(N[C@@H]4CCCNC4)c(-c4nc5ccccc5s4)c(=O)[nH]3)CC2)C1.
What is the InChIKey of tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is ZZCMBZFVTOHJBA-GOSISDBHSA-N. The full InChI is InChI=1S/C28H37N7O3S/c1-27(2,3)38-26(37)35-16-28(17-35)10-13-34(14-11-28)25-32-22(30-18-7-6-12-29-15-18)21(23(36)33-25)24-31-19-8-4-5-9-20(19)39-24/h4-5,8-9,18,29H,6-7,10-17H2,1-3H3,(H2,30,32,33,36)/t18-/m1/s1.
What are the key properties of tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 551.72 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 136932655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).