2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one

C23H32N6O2S — CID 134612302

IUPAC2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCC(=O)N1CCC(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1
InChIInChI=1S/C23H32N6O2S/c1-14(30)29-11-8-15(9-12-29)20-27-21(25-16-5-4-10-24-13-16)19(22(31)28-20)23-26-17-6-2-3-7-18(17)32-23/h2-3,6-7,15-16,19-21,24-25,27H,4-5,8-13H2,1H3,(H,28,31)/t16-,19?,20?,21?/m1/s1
InChIKeyNPUGPZSJRFVSDS-SJFWKDOISA-N
MW456.62 g/mol
LogP1.35
Rot. Bonds4

About 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one

2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612302) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134612302
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC Name2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCC(=O)N1CCC(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1
InChIInChI=1S/C23H32N6O2S/c1-14(30)29-11-8-15(9-12-29)20-27-21(25-16-5-4-10-24-13-16)19(22(31)28-20)23-26-17-6-2-3-7-18(17)32-23/h2-3,6-7,15-16,19-21,24-25,27H,4-5,8-13H2,1H3,(H,28,31)/t16-,19?,20?,21?/m1/s1
InChIKeyNPUGPZSJRFVSDS-SJFWKDOISA-N
XLogP1.35
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612302) is 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is CC(=O)N1CCC(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is NPUGPZSJRFVSDS-SJFWKDOISA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-14(30)29-11-8-15(9-12-29)20-27-21(25-16-5-4-10-24-13-16)19(22(31)28-20)23-26-17-6-2-3-7-18(17)32-23/h2-3,6-7,15-16,19-21,24-25,27H,4-5,8-13H2,1H3,(H,28,31)/t16-,19?,20?,21?/m1/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 456.62 g/mol, XLogP of 1.35, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).