5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one

C27H35N9OS — CID 134611991

IUPAC5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one
SMILESO=C1NC(N2CCC3(CCN(c4ncccn4)C3)C2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C27H35N9OS/c37-23-21(24-32-19-6-1-2-7-20(19)38-24)22(31-18-5-3-10-28-15-18)33-26(34-23)36-14-9-27(17-36)8-13-35(16-27)25-29-11-4-12-30-25/h1-2,4,6-7,11-12,18,21-22,26,28,31,33H,3,5,8-10,13-17H2,(H,34,37)/t18-,21?,22?,26?,27?/m1/s1
InChIKeyGWQHNQBRZKDQLK-ZDFQKHLBSA-N
MW533.71 g/mol
LogP1.44
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one (PubChem CID 134611991) has the molecular formula C27H35N9OS and a molecular weight of 533.71 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one
PubChem CID134611991
Molecular FormulaC27H35N9OS
Molecular Weight533.71 g/mol
Exact Mass533.27
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one
SMILESO=C1NC(N2CCC3(CCN(c4ncccn4)C3)C2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C27H35N9OS/c37-23-21(24-32-19-6-1-2-7-20(19)38-24)22(31-18-5-3-10-28-15-18)33-26(34-23)36-14-9-27(17-36)8-13-35(16-27)25-29-11-4-12-30-25/h1-2,4,6-7,11-12,18,21-22,26,28,31,33H,3,5,8-10,13-17H2,(H,34,37)/t18-,21?,22?,26?,27?/m1/s1
InChIKeyGWQHNQBRZKDQLK-ZDFQKHLBSA-N
XLogP1.44
TPSA110.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one (CID 134611991) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one is O=C1NC(N2CCC3(CCN(c4ncccn4)C3)C2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one?
The InChIKey is GWQHNQBRZKDQLK-ZDFQKHLBSA-N. The full InChI is InChI=1S/C27H35N9OS/c37-23-21(24-32-19-6-1-2-7-20(19)38-24)22(31-18-5-3-10-28-15-18)33-26(34-23)36-14-9-27(17-36)8-13-35(16-27)25-29-11-4-12-30-25/h1-2,4,6-7,11-12,18,21-22,26,28,31,33H,3,5,8-10,13-17H2,(H,34,37)/t18-,21?,22?,26?,27?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one has a molecular weight of 533.71 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-7-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 134611991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).