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

C28H29N5O3S — CID 160644699

IUPAC3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc2nc(Cc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C28H29N5O3S/c34-23-9-6-19(7-10-23)29-27-30-20(14-18-4-2-1-3-5-18)15-21(31-27)16-26-32-24-11-8-22(17-25(24)37-26)33-12-13-36-28(33)35/h1-5,8,11,15,17,19,23,34H,6-7,9-10,12-14,16H2,(H,29,30,31)
InChIKeyRJQCIDQDMUQHFW-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.94
Rot. Bonds7

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

3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one (PubChem CID 160644699) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
PubChem CID160644699
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Name3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc2nc(Cc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C28H29N5O3S/c34-23-9-6-19(7-10-23)29-27-30-20(14-18-4-2-1-3-5-18)15-21(31-27)16-26-32-24-11-8-22(17-25(24)37-26)33-12-13-36-28(33)35/h1-5,8,11,15,17,19,23,34H,6-7,9-10,12-14,16H2,(H,29,30,31)
InChIKeyRJQCIDQDMUQHFW-UHFFFAOYSA-N
XLogP4.94
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one (CID 160644699) is 3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one is O=C1OCCN1c1ccc2nc(Cc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
The InChIKey is RJQCIDQDMUQHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c34-23-9-6-19(7-10-23)29-27-30-20(14-18-4-2-1-3-5-18)15-21(31-27)16-26-32-24-11-8-22(17-25(24)37-26)33-12-13-36-28(33)35/h1-5,8,11,15,17,19,23,34H,6-7,9-10,12-14,16H2,(H,29,30,31).
What are the key properties of 3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one?
3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one has a molecular weight of 515.64 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 160644699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).