N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide

C21H25ClN2O4 — CID 110164328

IUPACN-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC[C@@H]1O
InChIInChI=1S/C21H25ClN2O4/c1-13(2)20(26)23-16-9-11-24(12-10-17(16)25)21(27)19-8-7-18(28-19)14-3-5-15(22)6-4-14/h3-8,13,16-17,25H,9-12H2,1-2H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyOCNAHSAAGITXMT-IRXDYDNUSA-N
MW404.89 g/mol
LogP3.34
Rot. Bonds4

About N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide

N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide (PubChem CID 110164328) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
PubChem CID110164328
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC NameN-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC[C@@H]1O
InChIInChI=1S/C21H25ClN2O4/c1-13(2)20(26)23-16-9-11-24(12-10-17(16)25)21(27)19-8-7-18(28-19)14-3-5-15(22)6-4-14/h3-8,13,16-17,25H,9-12H2,1-2H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyOCNAHSAAGITXMT-IRXDYDNUSA-N
XLogP3.34
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-chlorophenyl)furan-2-yl]-piperazin-1-ylmethanone
CID 24857857
[5-(4-chlorophenyl)furan-2-yl]-[(3R,4S,5R)-4,5-dihydroxy-3-morpholin-4-ylazepan-1-yl]methanone
CID 110164587
[5-(4-fluorophenyl)furan-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429882
5-(4-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]furan-2-carboxamide
CID 24503555
[5-(4-chlorophenyl)furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 18106367
N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide
CID 110164321
[5-(4-chlorophenyl)furan-2-yl]-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]methanone
CID 17335544
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 4602961
[5-(4-chlorophenyl)furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 30275578
N-[1-(2,5-dichlorobenzoyl)piperidin-4-yl]-2-methylpropanamide
CID 108558507
N-[(4S,5S)-5-hydroxy-1-(pyridin-4-ylmethyl)azepan-4-yl]-2-methylpropanamide
CID 110126651
[5-(4-tert-butylphenyl)furan-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545920

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide (CID 110164328) is N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The InChIKey is OCNAHSAAGITXMT-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-13(2)20(26)23-16-9-11-24(12-10-17(16)25)21(27)19-8-7-18(28-19)14-3-5-15(22)6-4-14/h3-8,13,16-17,25H,9-12H2,1-2H3,(H,23,26)/t16-,17-/m0/s1.
What are the key properties of N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide has a molecular weight of 404.89 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-1-[5-(4-chlorophenyl)furan-2-carbonyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110164328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).