[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C29H38N6O2S — CID 54596883

IUPAC[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(N5CCC(C(=O)N6CCCC6)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C29H38N6O2S/c1-2-5-21-19-30-28(31-20-21)35-16-10-24(11-17-35)37-29-32-25-7-6-23(18-26(25)38-29)33-14-8-22(9-15-33)27(36)34-12-3-4-13-34/h6-7,18-20,22,24H,2-5,8-17H2,1H3
InChIKeyJJMVEFLBWLIQIM-UHFFFAOYSA-N
MW534.73 g/mol
LogP4.93
Rot. Bonds7

About [1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 54596883) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is [1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID54596883
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC Name[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(N5CCC(C(=O)N6CCCC6)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C29H38N6O2S/c1-2-5-21-19-30-28(31-20-21)35-16-10-24(11-17-35)37-29-32-25-7-6-23(18-26(25)38-29)33-14-8-22(9-15-33)27(36)34-12-3-4-13-34/h6-7,18-20,22,24H,2-5,8-17H2,1H3
InChIKeyJJMVEFLBWLIQIM-UHFFFAOYSA-N
XLogP4.93
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 54596883) is [1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is CCCc1cnc(N2CCC(Oc3nc4ccc(N5CCC(C(=O)N6CCCC6)CC5)cc4s3)CC2)nc1.
What is the InChIKey of [1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JJMVEFLBWLIQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-2-5-21-19-30-28(31-20-21)35-16-10-24(11-17-35)37-29-32-25-7-6-23(18-26(25)38-29)33-14-8-22(9-15-33)27(36)34-12-3-4-13-34/h6-7,18-20,22,24H,2-5,8-17H2,1H3.
What are the key properties of [1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 534.73 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 54596883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).