N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide

C27H28FN3O3S — CID 46598093

IUPACN-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1)C1CCCO1
InChIInChI=1S/C27H28FN3O3S/c28-21-6-1-4-19(16-21)25-10-9-23(35-25)18-30-11-13-31(14-12-30)27(33)20-5-2-7-22(17-20)29-26(32)24-8-3-15-34-24/h1-2,4-7,9-10,16-17,24H,3,8,11-15,18H2,(H,29,32)
InChIKeyLDBMUZCZUXOMNO-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.63
Rot. Bonds6

About N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide

N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide (PubChem CID 46598093) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
PubChem CID46598093
Molecular FormulaC27H28FN3O3S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC NameN-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1)C1CCCO1
InChIInChI=1S/C27H28FN3O3S/c28-21-6-1-4-19(16-21)25-10-9-23(35-25)18-30-11-13-31(14-12-30)27(33)20-5-2-7-22(17-20)29-26(32)24-8-3-15-34-24/h1-2,4-7,9-10,16-17,24H,3,8,11-15,18H2,(H,29,32)
InChIKeyLDBMUZCZUXOMNO-UHFFFAOYSA-N
XLogP4.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 45179359
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 37399745
[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 37399558
N-[3-(piperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 119403640
N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 42949468
N-[3-(piperazine-1-carbonyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 119403639
N-[3-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 55544186
N-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 46419124
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399827
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634846
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 37399706

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide (CID 46598093) is N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide is O=C(Nc1cccc(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1)C1CCCO1.
What is the InChIKey of N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide?
The InChIKey is LDBMUZCZUXOMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3S/c28-21-6-1-4-19(16-21)25-10-9-23(35-25)18-30-11-13-31(14-12-30)27(33)20-5-2-7-22(17-20)29-26(32)24-8-3-15-34-24/h1-2,4-7,9-10,16-17,24H,3,8,11-15,18H2,(H,29,32).
What are the key properties of N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide?
N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 46598093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).