N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide

C25H29N3O2S2 — CID 20963479

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)c3cc4c(s3)-c3cc(C)sc3CC4)CC2)cc1
InChIInChI=1S/C25H29N3O2S2/c1-17-15-21-22(31-17)8-3-18-16-23(32-24(18)21)25(29)26-9-10-27-11-13-28(14-12-27)19-4-6-20(30-2)7-5-19/h4-7,15-16H,3,8-14H2,1-2H3,(H,26,29)
InChIKeyNNHIEILUEJKVSM-UHFFFAOYSA-N
MW467.66 g/mol
LogP4.44
Rot. Bonds6

About N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide (PubChem CID 20963479) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
PubChem CID20963479
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)c3cc4c(s3)-c3cc(C)sc3CC4)CC2)cc1
InChIInChI=1S/C25H29N3O2S2/c1-17-15-21-22(31-17)8-3-18-16-23(32-24(18)21)25(29)26-9-10-27-11-13-28(14-12-27)19-4-6-20(30-2)7-5-19/h4-7,15-16H,3,8-14H2,1-2H3,(H,26,29)
InChIKeyNNHIEILUEJKVSM-UHFFFAOYSA-N
XLogP4.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 31335998
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963426
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885248
4-cyano-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266430
N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9465617
8-methoxy-N-(3-phenylpropyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46082980
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326183
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 42268559
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 42266376
5-(furan-2-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,2-oxazole-3-carboxamide
CID 51055335
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266374
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide (CID 20963479) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide is COc1ccc(N2CCN(CCNC(=O)c3cc4c(s3)-c3cc(C)sc3CC4)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
The InChIKey is NNHIEILUEJKVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-17-15-21-22(31-17)8-3-18-16-23(32-24(18)21)25(29)26-9-10-27-11-13-28(14-12-27)19-4-6-20(30-2)7-5-19/h4-7,15-16H,3,8-14H2,1-2H3,(H,26,29).
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide is sourced from PubChem (CID 20963479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).