N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide

C39H56N6O6S3 — CID 70796714

IUPACN-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide
SMILESCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(CCN2CCC3(CC2)CN(C(=O)C2CSC(C(C)C)=N2)CCO3)s1
InChIInChI=1S/C39H56N6O6S3/c1-4-44(20-16-40-15-9-28-5-8-32(46)34-35(28)54-38(49)42-34)33(47)12-23-50-22-11-30-7-6-29(53-30)10-17-43-18-13-39(14-19-43)26-45(21-24-51-39)37(48)31-25-52-36(41-31)27(2)3/h5-8,27,31,40,46H,4,9-26H2,1-3H3,(H,42,49)
InChIKeyZJPLAGBFDHXXOD-UHFFFAOYSA-N
MW801.11 g/mol
LogP4.39
Rot. Bonds18

About N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide

N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide (PubChem CID 70796714) has the molecular formula C39H56N6O6S3 and a molecular weight of 801.11 g/mol. Its IUPAC name is N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide
PubChem CID70796714
Molecular FormulaC39H56N6O6S3
Molecular Weight801.11 g/mol
Exact Mass800.34
IUPAC NameN-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide
SMILESCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(CCN2CCC3(CC2)CN(C(=O)C2CSC(C(C)C)=N2)CCO3)s1
InChIInChI=1S/C39H56N6O6S3/c1-4-44(20-16-40-15-9-28-5-8-32(46)34-35(28)54-38(49)42-34)33(47)12-23-50-22-11-30-7-6-29(53-30)10-17-43-18-13-39(14-19-43)26-45(21-24-51-39)37(48)31-25-52-36(41-31)27(2)3/h5-8,27,31,40,46H,4,9-26H2,1-3H3,(H,42,49)
InChIKeyZJPLAGBFDHXXOD-UHFFFAOYSA-N
XLogP4.39
TPSA139.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.11
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide?
The IUPAC name of N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide (CID 70796714) is N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide.
What is the SMILES notation for N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide?
The canonical SMILES for N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide is CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(CCN2CCC3(CC2)CN(C(=O)C2CSC(C(C)C)=N2)CCO3)s1.
What is the InChIKey of N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide?
The InChIKey is ZJPLAGBFDHXXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N6O6S3/c1-4-44(20-16-40-15-9-28-5-8-32(46)34-35(28)54-38(49)42-34)33(47)12-23-50-22-11-30-7-6-29(53-30)10-17-43-18-13-39(14-19-43)26-45(21-24-51-39)37(48)31-25-52-36(41-31)27(2)3/h5-8,27,31,40,46H,4,9-26H2,1-3H3,(H,42,49).
What are the key properties of N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide?
N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide has a molecular weight of 801.11 g/mol, XLogP of 4.39, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[5-[2-[4-(2-propan-2-yl-4,5-dihydro-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]thiophen-2-yl]ethoxy]propanamide is sourced from PubChem (CID 70796714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).