N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide

C29H37F2N3O3S — CID 59158072

IUPACN-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide
SMILESO=C(CCNCCc1ccccc1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1
InChIInChI=1S/C29H37F2N3O3S/c30-29(31)16-12-23(13-17-29)34(25(36)15-19-32-18-14-21-7-3-1-4-8-21)20-6-2-5-9-22-10-11-24(35)26-27(22)38-28(37)33-26/h1,3-4,7-8,10-11,23,32,35H,2,5-6,9,12-20H2,(H,33,37)
InChIKeyVCANNMJLJVGRIP-UHFFFAOYSA-N
MW545.70 g/mol
LogP5.64
Rot. Bonds13

About N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide

N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide (PubChem CID 59158072) has the molecular formula C29H37F2N3O3S and a molecular weight of 545.70 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide
PubChem CID59158072
Molecular FormulaC29H37F2N3O3S
Molecular Weight545.70 g/mol
Exact Mass545.25
IUPAC NameN-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide
SMILESO=C(CCNCCc1ccccc1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1
InChIInChI=1S/C29H37F2N3O3S/c30-29(31)16-12-23(13-17-29)34(25(36)15-19-32-18-14-21-7-3-1-4-8-21)20-6-2-5-9-22-10-11-24(35)26-27(22)38-28(37)33-26/h1,3-4,7-8,10-11,23,32,35H,2,5-6,9,12-20H2,(H,33,37)
InChIKeyVCANNMJLJVGRIP-UHFFFAOYSA-N
XLogP5.64
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 55.64
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 N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide (CID 59158072) is N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide is O=C(CCNCCc1ccccc1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide?
The InChIKey is VCANNMJLJVGRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O3S/c30-29(31)16-12-23(13-17-29)34(25(36)15-19-32-18-14-21-7-3-1-4-8-21)20-6-2-5-9-22-10-11-24(35)26-27(22)38-28(37)33-26/h1,3-4,7-8,10-11,23,32,35H,2,5-6,9,12-20H2,(H,33,37).
What are the key properties of N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide?
N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide has a molecular weight of 545.70 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-(2-phenylethylamino)propanamide is sourced from PubChem (CID 59158072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).