(5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate

C25H26Cl2N4O6S — CID 91376764

IUPAC(5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3(NC(=O)Oc4ccc(Cl)s4)CC4CCC3O4)cc2Cl)CC1
InChIInChI=1S/C25H26Cl2N4O6S/c1-14(32)30-8-10-31(11-9-30)22(33)17-4-2-15(12-18(17)26)28-23(34)25(13-16-3-5-19(25)36-16)29-24(35)37-21-7-6-20(27)38-21/h2,4,6-7,12,16,19H,3,5,8-11,13H2,1H3,(H,28,34)(H,29,35)
InChIKeyRACFDVSDDGASDT-UHFFFAOYSA-N
MW581.48 g/mol
LogP3.78
Rot. Bonds5

About (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate

(5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 91376764) has the molecular formula C25H26Cl2N4O6S and a molecular weight of 581.48 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID91376764
Molecular FormulaC25H26Cl2N4O6S
Molecular Weight581.48 g/mol
Exact Mass580.10
IUPAC Name(5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3(NC(=O)Oc4ccc(Cl)s4)CC4CCC3O4)cc2Cl)CC1
InChIInChI=1S/C25H26Cl2N4O6S/c1-14(32)30-8-10-31(11-9-30)22(33)17-4-2-15(12-18(17)26)28-23(34)25(13-16-3-5-19(25)36-16)29-24(35)37-21-7-6-20(27)38-21/h2,4,6-7,12,16,19H,3,5,8-11,13H2,1H3,(H,28,34)(H,29,35)
InChIKeyRACFDVSDDGASDT-UHFFFAOYSA-N
XLogP3.78
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate with MolForge

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Related Compounds

2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 68637725
1-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 119776900
1-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119776899
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
CID 91447784
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide
CID 68637675
(5-chlorothiophen-2-yl) N-[1-methyl-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 91255385
N-(4-acetamidophenyl)-2-cyclopentyl-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]acetamide
CID 46027646
1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone
CID 166085270
(3S)-3-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-methylpyrrolidin-2-one
CID 96568037
methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate
CID 91470982
1-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 110696424

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate (CID 91376764) is (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate is CC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3(NC(=O)Oc4ccc(Cl)s4)CC4CCC3O4)cc2Cl)CC1.
What is the InChIKey of (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is RACFDVSDDGASDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O6S/c1-14(32)30-8-10-31(11-9-30)22(33)17-4-2-15(12-18(17)26)28-23(34)25(13-16-3-5-19(25)36-16)29-24(35)37-21-7-6-20(27)38-21/h2,4,6-7,12,16,19H,3,5,8-11,13H2,1H3,(H,28,34)(H,29,35).
What are the key properties of (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
(5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 581.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 91376764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).