5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one

C23H30N6OS — CID 136504497

IUPAC5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCCN1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H30N6OS/c1-2-29-12-9-15(10-13-29)20-27-21(25-16-6-5-11-24-14-16)19(22(30)28-20)23-26-17-7-3-4-8-18(17)31-23/h3-4,7-8,15-16,24H,2,5-6,9-14H2,1H3,(H2,25,27,28,30)/t16-/m1/s1
InChIKeyYLZDQWRHWVOWRC-MRXNPFEDSA-N
MW438.60 g/mol
LogP3.41
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136504497) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136504497
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCCN1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H30N6OS/c1-2-29-12-9-15(10-13-29)20-27-21(25-16-6-5-11-24-14-16)19(22(30)28-20)23-26-17-7-3-4-8-18(17)31-23/h3-4,7-8,15-16,24H,2,5-6,9-14H2,1H3,(H2,25,27,28,30)/t16-/m1/s1
InChIKeyYLZDQWRHWVOWRC-MRXNPFEDSA-N
XLogP3.41
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136504497) is 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is CCN1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is YLZDQWRHWVOWRC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-2-29-12-9-15(10-13-29)20-27-21(25-16-6-5-11-24-14-16)19(22(30)28-20)23-26-17-7-3-4-8-18(17)31-23/h3-4,7-8,15-16,24H,2,5-6,9-14H2,1H3,(H2,25,27,28,30)/t16-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 438.60 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136504497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).