7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)

C38H43F7N4O9S2 — CID 172736937

IUPAC7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1ccc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4F)CC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H41FN4O5S2.2C2HF3O2/c1-21(2)27-8-9-28(45-27)32(42)39-16-17-44-34(20-39)11-14-38(15-12-34)19-23-5-3-4-22(29(23)35)10-13-36-18-26(41)24-6-7-25(40)30-31(24)46-33(43)37-30;2*3-2(4,5)1(6)7/h3-9,21,26,36,40-41H,10-20H2,1-2H3,(H,37,43);2*(H,6,7)/t26-;;/m0../s1
InChIKeyIOLCZAXEPHCOAU-ROPHLPQBSA-N
MW896.90 g/mol
LogP6.26
Rot. Bonds10

About 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)

7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172736937) has the molecular formula C38H43F7N4O9S2 and a molecular weight of 896.90 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID172736937
Molecular FormulaC38H43F7N4O9S2
Molecular Weight896.90 g/mol
Exact Mass896.24
IUPAC Name7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1ccc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4F)CC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H41FN4O5S2.2C2HF3O2/c1-21(2)27-8-9-28(45-27)32(42)39-16-17-44-34(20-39)11-14-38(15-12-34)19-23-5-3-4-22(29(23)35)10-13-36-18-26(41)24-6-7-25(40)30-31(24)46-33(43)37-30;2*3-2(4,5)1(6)7/h3-9,21,26,36,40-41H,10-20H2,1-2H3,(H,37,43);2*(H,6,7)/t26-;;/m0../s1
InChIKeyIOLCZAXEPHCOAU-ROPHLPQBSA-N
XLogP6.26
TPSA192.73 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500896.90
LogP ≤ 56.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) (CID 172736937) is 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) is CC(C)c1ccc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4F)CC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IOLCZAXEPHCOAU-ROPHLPQBSA-N. The full InChI is InChI=1S/C34H41FN4O5S2.2C2HF3O2/c1-21(2)27-8-9-28(45-27)32(42)39-16-17-44-34(20-39)11-14-38(15-12-34)19-23-5-3-4-22(29(23)35)10-13-36-18-26(41)24-6-7-25(40)30-31(24)46-33(43)37-30;2*3-2(4,5)1(6)7/h3-9,21,26,36,40-41H,10-20H2,1-2H3,(H,37,43);2*(H,6,7)/t26-;;/m0../s1.
What are the key properties of 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?
7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 896.90 g/mol, XLogP of 6.26, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172736937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).