N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide

C22H30FN3O4S — CID 122497728

IUPACN-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(N4CCOCC4)sc3c2F)CC1
InChIInChI=1S/C22H30FN3O4S/c1-14(24-15(2)27)13-29-16-3-5-17(6-4-16)30-19-8-7-18-21(20(19)23)31-22(25-18)26-9-11-28-12-10-26/h7-8,14,16-17H,3-6,9-13H2,1-2H3,(H,24,27)/t14-,16?,17?/m0/s1
InChIKeyJCRCMRDHSOHGQE-OOHWJJMZSA-N
MW451.56 g/mol
LogP3.50
Rot. Bonds7

About N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497728) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497728
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC NameN-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(N4CCOCC4)sc3c2F)CC1
InChIInChI=1S/C22H30FN3O4S/c1-14(24-15(2)27)13-29-16-3-5-17(6-4-16)30-19-8-7-18-21(20(19)23)31-22(25-18)26-9-11-28-12-10-26/h7-8,14,16-17H,3-6,9-13H2,1-2H3,(H,24,27)/t14-,16?,17?/m0/s1
InChIKeyJCRCMRDHSOHGQE-OOHWJJMZSA-N
XLogP3.50
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122497728) is N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(N4CCOCC4)sc3c2F)CC1.
What is the InChIKey of N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is JCRCMRDHSOHGQE-OOHWJJMZSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-14(24-15(2)27)13-29-16-3-5-17(6-4-16)30-19-8-7-18-21(20(19)23)31-22(25-18)26-9-11-28-12-10-26/h7-8,14,16-17H,3-6,9-13H2,1-2H3,(H,24,27)/t14-,16?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 451.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(7-fluoro-2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).