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

C28H41N7O3S — CID 134612003

IUPACtert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)C1
InChIInChI=1S/C28H41N7O3S/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/h4-5,8-9,18,21-22,25,29-30,32H,6-7,10-17H2,1-3H3,(H,33,36)/t18-,21?,22?,25?/m1/s1
InChIKeyUQQOOOHTPXMAKE-NOSFMEOYSA-N
MW555.75 g/mol
LogP2.38
Rot. Bonds4

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

tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 134612003) has the molecular formula C28H41N7O3S and a molecular weight of 555.75 g/mol. Its IUPAC name is tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID134612003
Molecular FormulaC28H41N7O3S
Molecular Weight555.75 g/mol
Exact Mass555.30
IUPAC Nametert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)C1
InChIInChI=1S/C28H41N7O3S/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/h4-5,8-9,18,21-22,25,29-30,32H,6-7,10-17H2,1-3H3,(H,33,36)/t18-,21?,22?,25?/m1/s1
InChIKeyUQQOOOHTPXMAKE-NOSFMEOYSA-N
XLogP2.38
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.75
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-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)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 134612003) is tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-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)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)C1.
What is the InChIKey of tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is UQQOOOHTPXMAKE-NOSFMEOYSA-N. The full InChI is InChI=1S/C28H41N7O3S/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/h4-5,8-9,18,21-22,25,29-30,32H,6-7,10-17H2,1-3H3,(H,33,36)/t18-,21?,22?,25?/m1/s1.
What are the key properties of tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 555.75 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 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)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 134612003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).