N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide

C20H23N3O3S — CID 3242212

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1
InChIInChI=1S/C20H23N3O3S/c1-22-9-11-23(12-10-22)8-4-7-21-19(24)17-13-15-18(27-17)14-5-2-3-6-16(14)26-20(15)25/h2-3,5-6,13H,4,7-12H2,1H3,(H,21,24)
InChIKeyQCRHEVGQIPCDDM-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.38
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide

N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 3242212) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID3242212
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1
InChIInChI=1S/C20H23N3O3S/c1-22-9-11-23(12-10-22)8-4-7-21-19(24)17-13-15-18(27-17)14-5-2-3-6-16(14)26-20(15)25/h2-3,5-6,13H,4,7-12H2,1H3,(H,21,24)
InChIKeyQCRHEVGQIPCDDM-UHFFFAOYSA-N
XLogP2.38
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(3-((2-oxo-2H-chromen-4-yl)amino)propyl)thiophene-2-carboxamide
CID 30342999
8-Methyl-2-(4-methylpiperazine-1-carbonyl)-4H-thieno[3,2-C]chromen-4-one
CID 16193771
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-methoxyphenyl)thiophene-2-carboxamide
CID 18180586
N,N-Diethyl-5-(spiro[chromene-2,4''-piperidine]-4-yl)thiophene-2-carboxamide
CID 44254058
N,N-Diethyl-4-(spiro[chromene-2,4''-piperidine]-4-yl)thiophene-2-carboxamide
CID 44254060
US9776991, Example 35
CID 118112922
2-{[4-(2-furoyl)piperazin-1-yl]carbonyl}-4H-thieno[3,2-c]chromen-4-one
CID 3239573
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4H-thieno[3,2-c]chromen-2-yl)methanone
CID 3241134
N,N-diethyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 5177888
2-(4-ethylpiperazine-1-carbonyl)-8-methyl-4H-thieno[3,2-c]chromen-4-one
CID 5307947
pyrrolidin-1-yl(4H-thieno[3,2-c]chromen-2-yl)methanone
CID 5309238
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 6619696

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 3242212) is N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide is CN1CCN(CCCNC(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is QCRHEVGQIPCDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-22-9-11-23(12-10-22)8-4-7-21-19(24)17-13-15-18(27-17)14-5-2-3-6-16(14)26-20(15)25/h2-3,5-6,13H,4,7-12H2,1H3,(H,21,24).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 3242212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).