[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone

C28H29N5O4S — CID 87421331

IUPAC[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(-c2cccnc2)cc1Oc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1)N1CCOCC1
InChIInChI=1S/C28H29N5O4S/c34-24-6-2-1-5-21(24)31-28-32-22-8-7-19(14-26(22)38-28)37-25-15-23(18-4-3-9-29-16-18)30-17-20(25)27(35)33-10-12-36-13-11-33/h3-4,7-9,14-17,21,24,34H,1-2,5-6,10-13H2,(H,31,32)/t21-,24-/m1/s1
InChIKeyFGNDUAKWCPOXCV-ZJSXRUAMSA-N
MW531.64 g/mol
LogP4.73
Rot. Bonds6

About [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone

[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 87421331) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID87421331
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Name[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(-c2cccnc2)cc1Oc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1)N1CCOCC1
InChIInChI=1S/C28H29N5O4S/c34-24-6-2-1-5-21(24)31-28-32-22-8-7-19(14-26(22)38-28)37-25-15-23(18-4-3-9-29-16-18)30-17-20(25)27(35)33-10-12-36-13-11-33/h3-4,7-9,14-17,21,24,34H,1-2,5-6,10-13H2,(H,31,32)/t21-,24-/m1/s1
InChIKeyFGNDUAKWCPOXCV-ZJSXRUAMSA-N
XLogP4.73
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone (CID 87421331) is [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone is O=C(c1cnc(-c2cccnc2)cc1Oc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1)N1CCOCC1.
What is the InChIKey of [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is FGNDUAKWCPOXCV-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H29N5O4S/c34-24-6-2-1-5-21(24)31-28-32-22-8-7-19(14-26(22)38-28)37-25-15-23(18-4-3-9-29-16-18)30-17-20(25)27(35)33-10-12-36-13-11-33/h3-4,7-9,14-17,21,24,34H,1-2,5-6,10-13H2,(H,31,32)/t21-,24-/m1/s1.
What are the key properties of [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone?
[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 531.64 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-6-pyridin-3-yl-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 87421331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).