N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide

C33H44N4O4S — CID 67319464

IUPACN-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide
SMILESO=C(CCNCCc1cccc(O)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H44N4O4S/c38-27-3-1-2-22(17-27)6-9-34-11-8-29(40)37(21-33-18-23-14-24(19-33)16-25(15-23)20-33)13-12-35-10-7-26-4-5-28(39)30-31(26)42-32(41)36-30/h1-5,17,23-25,34-35,38-39H,6-16,18-21H2,(H,36,41)
InChIKeyYPIPFEUIHGAGHK-UHFFFAOYSA-N
MW592.81 g/mol
LogP4.40
Rot. Bonds14

About N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide

N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide (PubChem CID 67319464) has the molecular formula C33H44N4O4S and a molecular weight of 592.81 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide
PubChem CID67319464
Molecular FormulaC33H44N4O4S
Molecular Weight592.81 g/mol
Exact Mass592.31
IUPAC NameN-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide
SMILESO=C(CCNCCc1cccc(O)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H44N4O4S/c38-27-3-1-2-22(17-27)6-9-34-11-8-29(40)37(21-33-18-23-14-24(19-33)16-25(15-23)20-33)13-12-35-10-7-26-4-5-28(39)30-31(26)42-32(41)36-30/h1-5,17,23-25,34-35,38-39H,6-16,18-21H2,(H,36,41)
InChIKeyYPIPFEUIHGAGHK-UHFFFAOYSA-N
XLogP4.40
TPSA117.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.81
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide?
The IUPAC name of N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide (CID 67319464) is N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide is O=C(CCNCCc1cccc(O)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide?
The InChIKey is YPIPFEUIHGAGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4S/c38-27-3-1-2-22(17-27)6-9-34-11-8-29(40)37(21-33-18-23-14-24(19-33)16-25(15-23)20-33)13-12-35-10-7-26-4-5-28(39)30-31(26)42-32(41)36-30/h1-5,17,23-25,34-35,38-39H,6-16,18-21H2,(H,36,41).
What are the key properties of N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide?
N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide has a molecular weight of 592.81 g/mol, XLogP of 4.40, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethylamino]propanamide is sourced from PubChem (CID 67319464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).