3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

C30H39ClFN3O3S — CID 59158110

IUPAC3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESO=C(CCNCCc1ccc(F)cc1Cl)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCCC1
InChIInChI=1S/C30H39ClFN3O3S/c31-25-20-23(32)13-11-21(25)15-17-33-18-16-27(37)35(24-9-5-1-2-6-10-24)19-7-3-4-8-22-12-14-26(36)28-29(22)39-30(38)34-28/h11-14,20,24,33,36H,1-10,15-19H2,(H,34,38)
InChIKeyNMJPJCFFSGSOJS-UHFFFAOYSA-N
MW576.18 g/mol
LogP6.57
Rot. Bonds13

About 3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (PubChem CID 59158110) has the molecular formula C30H39ClFN3O3S and a molecular weight of 576.18 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.

Molecular Properties

Compound Name3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
PubChem CID59158110
Molecular FormulaC30H39ClFN3O3S
Molecular Weight576.18 g/mol
Exact Mass575.24
IUPAC Name3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESO=C(CCNCCc1ccc(F)cc1Cl)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCCC1
InChIInChI=1S/C30H39ClFN3O3S/c31-25-20-23(32)13-11-21(25)15-17-33-18-16-27(37)35(24-9-5-1-2-6-10-24)19-7-3-4-8-22-12-14-26(36)28-29(22)39-30(38)34-28/h11-14,20,24,33,36H,1-10,15-19H2,(H,34,38)
InChIKeyNMJPJCFFSGSOJS-UHFFFAOYSA-N
XLogP6.57
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.18
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The IUPAC name of 3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (CID 59158110) is 3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.
What is the SMILES notation for 3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The canonical SMILES for 3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is O=C(CCNCCc1ccc(F)cc1Cl)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCCC1.
What is the InChIKey of 3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The InChIKey is NMJPJCFFSGSOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClFN3O3S/c31-25-20-23(32)13-11-21(25)15-17-33-18-16-27(37)35(24-9-5-1-2-6-10-24)19-7-3-4-8-22-12-14-26(36)28-29(22)39-30(38)34-28/h11-14,20,24,33,36H,1-10,15-19H2,(H,34,38).
What are the key properties of 3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide has a molecular weight of 576.18 g/mol, XLogP of 6.57, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-fluorophenyl)ethylamino]-N-cycloheptyl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is sourced from PubChem (CID 59158110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).