N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C21H24ClN3O2S — CID 71896620

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)c3cc4c(s3)CCCCCC4)cc2Cl)CCN1
InChIInChI=1S/C21H24ClN3O2S/c22-16-12-15(7-8-17(16)25-10-9-23-20(26)13-25)24-21(27)19-11-14-5-3-1-2-4-6-18(14)28-19/h7-8,11-12H,1-6,9-10,13H2,(H,23,26)(H,24,27)
InChIKeyVRBHFISAWLVSDV-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.25
Rot. Bonds3

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 71896620) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID71896620
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)c3cc4c(s3)CCCCCC4)cc2Cl)CCN1
InChIInChI=1S/C21H24ClN3O2S/c22-16-12-15(7-8-17(16)25-10-9-23-20(26)13-25)24-21(27)19-11-14-5-3-1-2-4-6-18(14)28-19/h7-8,11-12H,1-6,9-10,13H2,(H,23,26)(H,24,27)
InChIKeyVRBHFISAWLVSDV-UHFFFAOYSA-N
XLogP4.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55763362
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 55763363
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-5-morpholin-4-ylsulfonylfuran-2-carboxamide
CID 46485397

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 71896620) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is O=C1CN(c2ccc(NC(=O)c3cc4c(s3)CCCCCC4)cc2Cl)CCN1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is VRBHFISAWLVSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c22-16-12-15(7-8-17(16)25-10-9-23-20(26)13-25)24-21(27)19-11-14-5-3-1-2-4-6-18(14)28-19/h7-8,11-12H,1-6,9-10,13H2,(H,23,26)(H,24,27).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 417.96 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 71896620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).