1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide

C22H27N3O2S2 — CID 162521599

IUPAC1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESCC(=O)N1CCNCC1.O=C(Nc1ccc(S)cc1)c1ccc2c(c1)CCCS2
InChIInChI=1S/C16H15NOS2.C6H12N2O/c18-16(17-13-4-6-14(19)7-5-13)12-3-8-15-11(10-12)2-1-9-20-15;1-6(9)8-4-2-7-3-5-8/h3-8,10,19H,1-2,9H2,(H,17,18);7H,2-5H2,1H3
InChIKeyOSHHOLWGNYXDHY-UHFFFAOYSA-N
MW429.61 g/mol
LogP3.70
Rot. Bonds2

About 1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide

1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide (PubChem CID 162521599) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide.

Molecular Properties

Compound Name1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide
PubChem CID162521599
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC Name1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESCC(=O)N1CCNCC1.O=C(Nc1ccc(S)cc1)c1ccc2c(c1)CCCS2
InChIInChI=1S/C16H15NOS2.C6H12N2O/c18-16(17-13-4-6-14(19)7-5-13)12-3-8-15-11(10-12)2-1-9-20-15;1-6(9)8-4-2-7-3-5-8/h3-8,10,19H,1-2,9H2,(H,17,18);7H,2-5H2,1H3
InChIKeyOSHHOLWGNYXDHY-UHFFFAOYSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
CID 110766649
N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 162521463
N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 162521074
N-(4-acetylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9191578
N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774273
3,4-dihydro-2H-thiochromene-6-carbonyl chloride
CID 54051226
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806760
4-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoic acid
CID 18876241
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110806174
N-(4-fluorophenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17495760
N-[4-[(4-fluorophenyl)carbamoyl]phenyl]piperazine-1-carboxamide;hydrochloride
CID 158193978
ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809068

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide?
The IUPAC name of 1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide (CID 162521599) is 1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide.
What is the SMILES notation for 1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide?
The canonical SMILES for 1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide is CC(=O)N1CCNCC1.O=C(Nc1ccc(S)cc1)c1ccc2c(c1)CCCS2.
What is the InChIKey of 1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide?
The InChIKey is OSHHOLWGNYXDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS2.C6H12N2O/c18-16(17-13-4-6-14(19)7-5-13)12-3-8-15-11(10-12)2-1-9-20-15;1-6(9)8-4-2-7-3-5-8/h3-8,10,19H,1-2,9H2,(H,17,18);7H,2-5H2,1H3.
What are the key properties of 1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide?
1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide is sourced from PubChem (CID 162521599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).