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

C24H33N9OS — CID 134612199

IUPAC5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCn1cc(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)cn1
InChIInChI=1S/C24H33N9OS/c1-31-15-17(14-26-31)32-9-11-33(12-10-32)24-29-21(27-16-5-4-8-25-13-16)20(22(34)30-24)23-28-18-6-2-3-7-19(18)35-23/h2-3,6-7,14-16,20-21,24-25,27,29H,4-5,8-13H2,1H3,(H,30,34)/t16-,20?,21?,24?/m1/s1
InChIKeyAKVZGSSFRICPQQ-VMVOPDMUSA-N
MW495.66 g/mol
LogP0.61
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612199) has the molecular formula C24H33N9OS and a molecular weight of 495.66 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134612199
Molecular FormulaC24H33N9OS
Molecular Weight495.66 g/mol
Exact Mass495.25
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCn1cc(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)cn1
InChIInChI=1S/C24H33N9OS/c1-31-15-17(14-26-31)32-9-11-33(12-10-32)24-29-21(27-16-5-4-8-25-13-16)20(22(34)30-24)23-28-18-6-2-3-7-19(18)35-23/h2-3,6-7,14-16,20-21,24-25,27,29H,4-5,8-13H2,1H3,(H,30,34)/t16-,20?,21?,24?/m1/s1
InChIKeyAKVZGSSFRICPQQ-VMVOPDMUSA-N
XLogP0.61
TPSA102.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612199) is 5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is Cn1cc(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)cn1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is AKVZGSSFRICPQQ-VMVOPDMUSA-N. The full InChI is InChI=1S/C24H33N9OS/c1-31-15-17(14-26-31)32-9-11-33(12-10-32)24-29-21(27-16-5-4-8-25-13-16)20(22(34)30-24)23-28-18-6-2-3-7-19(18)35-23/h2-3,6-7,14-16,20-21,24-25,27,29H,4-5,8-13H2,1H3,(H,30,34)/t16-,20?,21?,24?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 495.66 g/mol, XLogP of 0.61, 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)-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).