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

C27H31N7O3S2 — CID 136984006

IUPAC5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccccc1N1CCN(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C27H31N7O3S2/c1-39(36,37)22-11-5-3-9-20(22)33-13-15-34(16-14-33)27-31-24(29-18-7-6-12-28-17-18)23(25(35)32-27)26-30-19-8-2-4-10-21(19)38-26/h2-5,8-11,18,28H,6-7,12-17H2,1H3,(H2,29,31,32,35)/t18-/m1/s1
InChIKeyRBMIWIGWICZJQO-GOSISDBHSA-N
MW565.73 g/mol
LogP2.94
Rot. Bonds6

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

5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136984006) has the molecular formula C27H31N7O3S2 and a molecular weight of 565.73 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136984006
Molecular FormulaC27H31N7O3S2
Molecular Weight565.73 g/mol
Exact Mass565.19
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccccc1N1CCN(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C27H31N7O3S2/c1-39(36,37)22-11-5-3-9-20(22)33-13-15-34(16-14-33)27-31-24(29-18-7-6-12-28-17-18)23(25(35)32-27)26-30-19-8-2-4-10-21(19)38-26/h2-5,8-11,18,28H,6-7,12-17H2,1H3,(H2,29,31,32,35)/t18-/m1/s1
InChIKeyRBMIWIGWICZJQO-GOSISDBHSA-N
XLogP2.94
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.73
LogP ≤ 52.94
H-Bond Donors ≤ 53
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-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136984006) is 5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is CS(=O)(=O)c1ccccc1N1CCN(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is RBMIWIGWICZJQO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31N7O3S2/c1-39(36,37)22-11-5-3-9-20(22)33-13-15-34(16-14-33)27-31-24(29-18-7-6-12-28-17-18)23(25(35)32-27)26-30-19-8-2-4-10-21(19)38-26/h2-5,8-11,18,28H,6-7,12-17H2,1H3,(H2,29,31,32,35)/t18-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 565.73 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 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-(2-methylsulfonylphenyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136984006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).