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

C25H32N6OS — CID 136508831

IUPAC5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(CC3CC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H32N6OS/c32-24-21(25-28-19-5-1-2-6-20(19)33-25)23(27-18-4-3-11-26-14-18)29-22(30-24)17-9-12-31(13-10-17)15-16-7-8-16/h1-2,5-6,16-18,26H,3-4,7-15H2,(H2,27,29,30,32)/t18-/m1/s1
InChIKeyBBZVGUGRXNTMGT-GOSISDBHSA-N
MW464.64 g/mol
LogP3.80
Rot. Bonds6

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

5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136508831) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136508831
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(CC3CC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H32N6OS/c32-24-21(25-28-19-5-1-2-6-20(19)33-25)23(27-18-4-3-11-26-14-18)29-22(30-24)17-9-12-31(13-10-17)15-16-7-8-16/h1-2,5-6,16-18,26H,3-4,7-15H2,(H2,27,29,30,32)/t18-/m1/s1
InChIKeyBBZVGUGRXNTMGT-GOSISDBHSA-N
XLogP3.80
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136508831) is 5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-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-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(C2CCN(CC3CC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is BBZVGUGRXNTMGT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32N6OS/c32-24-21(25-28-19-5-1-2-6-20(19)33-25)23(27-18-4-3-11-26-14-18)29-22(30-24)17-9-12-31(13-10-17)15-16-7-8-16/h1-2,5-6,16-18,26H,3-4,7-15H2,(H2,27,29,30,32)/t18-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 464.64 g/mol, XLogP of 3.80, 6 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-(cyclopropylmethyl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136508831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).