N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide

C19H25N3OS2 — CID 20963426

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc3c(s2)-c2ccsc2CC3)CC1
InChIInChI=1S/C19H25N3OS2/c1-21-8-10-22(11-9-21)7-2-6-20-19(23)17-13-14-3-4-16-15(5-12-24-16)18(14)25-17/h5,12-13H,2-4,6-11H2,1H3,(H,20,23)
InChIKeyDYJUHIWIDWDOLB-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.94
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide

N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide (PubChem CID 20963426) has the molecular formula C19H25N3OS2 and a molecular weight of 375.56 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
PubChem CID20963426
Molecular FormulaC19H25N3OS2
Molecular Weight375.56 g/mol
Exact Mass375.14
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc3c(s2)-c2ccsc2CC3)CC1
InChIInChI=1S/C19H25N3OS2/c1-21-8-10-22(11-9-21)7-2-6-20-19(23)17-13-14-3-4-16-15(5-12-24-16)18(14)25-17/h5,12-13H,2-4,6-11H2,1H3,(H,20,23)
InChIKeyDYJUHIWIDWDOLB-UHFFFAOYSA-N
XLogP2.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-morpholin-4-ylpropyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 17465579
N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602501
N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 51073450
N-[(5-methylfuran-2-yl)methyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963432
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963479
N-(furan-2-ylmethyl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963407
7-methoxy-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 31335998
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 49067552
N-(3-piperazin-1-ylpropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43443281
N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963448
5-bromo-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 79964784
N-[3-(4-hydroxypiperidin-1-yl)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 111434010

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide (CID 20963426) is N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide is CN1CCN(CCCNC(=O)c2cc3c(s2)-c2ccsc2CC3)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
The InChIKey is DYJUHIWIDWDOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS2/c1-21-8-10-22(11-9-21)7-2-6-20-19(23)17-13-14-3-4-16-15(5-12-24-16)18(14)25-17/h5,12-13H,2-4,6-11H2,1H3,(H,20,23).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide has a molecular weight of 375.56 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide is sourced from PubChem (CID 20963426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).