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

C25H31ClN8OS — CID 134612192

IUPAC5-(1,3-benzothiazol-2-yl)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ccc(Cl)cn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C25H31ClN8OS/c26-16-7-8-20(28-14-16)33-10-12-34(13-11-33)25-31-22(29-17-4-3-9-27-15-17)21(23(35)32-25)24-30-18-5-1-2-6-19(18)36-24/h1-2,5-8,14,17,21-22,25,27,29,31H,3-4,9-13,15H2,(H,32,35)/t17-,21?,22?,25?/m1/s1
InChIKeyVVXRXWQIIVWAER-RRFJRTKXSA-N
MW527.10 g/mol
LogP1.92
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612192) has the molecular formula C25H31ClN8OS and a molecular weight of 527.10 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-(5-chloro-2-pyridinyl)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-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134612192
Molecular FormulaC25H31ClN8OS
Molecular Weight527.10 g/mol
Exact Mass526.20
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ccc(Cl)cn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C25H31ClN8OS/c26-16-7-8-20(28-14-16)33-10-12-34(13-11-33)25-31-22(29-17-4-3-9-27-15-17)21(23(35)32-25)24-30-18-5-1-2-6-19(18)36-24/h1-2,5-8,14,17,21-22,25,27,29,31H,3-4,9-13,15H2,(H,32,35)/t17-,21?,22?,25?/m1/s1
InChIKeyVVXRXWQIIVWAER-RRFJRTKXSA-N
XLogP1.92
TPSA97.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.10
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-(1,3-benzothiazol-2-yl)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-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)-2-[4-(5-chloro-2-pyridinyl)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-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612192) is 5-(1,3-benzothiazol-2-yl)-2-[4-(5-chloro-2-pyridinyl)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-(5-chloro-2-pyridinyl)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-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is O=C1NC(N2CCN(c3ccc(Cl)cn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is VVXRXWQIIVWAER-RRFJRTKXSA-N. The full InChI is InChI=1S/C25H31ClN8OS/c26-16-7-8-20(28-14-16)33-10-12-34(13-11-33)25-31-22(29-17-4-3-9-27-15-17)21(23(35)32-25)24-30-18-5-1-2-6-19(18)36-24/h1-2,5-8,14,17,21-22,25,27,29,31H,3-4,9-13,15H2,(H,32,35)/t17-,21?,22?,25?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 527.10 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).