1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one

C29H31N5O2S — CID 157164786

IUPAC1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2nc(Cc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C29H31N5O2S/c35-24-11-8-20(9-12-24)30-29-31-21(15-19-5-2-1-3-6-19)16-22(32-29)17-27-33-25-13-10-23(18-26(25)37-27)34-14-4-7-28(34)36/h1-3,5-6,10,13,16,18,20,24,35H,4,7-9,11-12,14-15,17H2,(H,30,31,32)
InChIKeyAMTZACAJHZTUMS-UHFFFAOYSA-N
MW513.67 g/mol
LogP5.11
Rot. Bonds7

About 1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one

1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one (PubChem CID 157164786) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is 1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one
PubChem CID157164786
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC Name1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc2nc(Cc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C29H31N5O2S/c35-24-11-8-20(9-12-24)30-29-31-21(15-19-5-2-1-3-6-19)16-22(32-29)17-27-33-25-13-10-23(18-26(25)37-27)34-14-4-7-28(34)36/h1-3,5-6,10,13,16,18,20,24,35H,4,7-9,11-12,14-15,17H2,(H,30,31,32)
InChIKeyAMTZACAJHZTUMS-UHFFFAOYSA-N
XLogP5.11
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one (CID 157164786) is 1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one is O=C1CCCN1c1ccc2nc(Cc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one?
The InChIKey is AMTZACAJHZTUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c35-24-11-8-20(9-12-24)30-29-31-21(15-19-5-2-1-3-6-19)16-22(32-29)17-27-33-25-13-10-23(18-26(25)37-27)34-14-4-7-28(34)36/h1-3,5-6,10,13,16,18,20,24,35H,4,7-9,11-12,14-15,17H2,(H,30,31,32).
What are the key properties of 1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one?
1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one has a molecular weight of 513.67 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 157164786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).