[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium

C20H20N5OS3+ — CID 143037321

IUPAC[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium
SMILESO=C(c1cc2c(s1)CSc1cnc(Nc3cccc([SH2+])c3)nc1-2)N1CCNCC1
InChIInChI=1S/C20H19N5OS3/c26-19(25-6-4-21-5-7-25)15-9-14-17(29-15)11-28-16-10-22-20(24-18(14)16)23-12-2-1-3-13(27)8-12/h1-3,8-10,21,27H,4-7,11H2,(H,22,23,24)/p+1
InChIKeyHEOQCWZRXHEACJ-UHFFFAOYSA-O
MW442.62 g/mol
LogP2.97
Rot. Bonds3

About [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium

[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium (PubChem CID 143037321) has the molecular formula C20H20N5OS3+ and a molecular weight of 442.62 g/mol. Its IUPAC name is [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium.

Molecular Properties

Compound Name[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium
PubChem CID143037321
Molecular FormulaC20H20N5OS3+
Molecular Weight442.62 g/mol
Exact Mass442.08
IUPAC Name[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium
SMILESO=C(c1cc2c(s1)CSc1cnc(Nc3cccc([SH2+])c3)nc1-2)N1CCNCC1
InChIInChI=1S/C20H19N5OS3/c26-19(25-6-4-21-5-7-25)15-9-14-17(29-15)11-28-16-10-22-20(24-18(14)16)23-12-2-1-3-13(27)8-12/h1-3,8-10,21,27H,4-7,11H2,(H,22,23,24)/p+1
InChIKeyHEOQCWZRXHEACJ-UHFFFAOYSA-O
XLogP2.97
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.62
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium with MolForge

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Related Compounds

[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone
CID 59262707
[2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 143037198
piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262756
[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262751
1-[3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propan-2-one
CID 160610269
1-[3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]propan-2-one
CID 158190859
[8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone
CID 89125840
piperazin-1-yl-[8-(3-sulfanylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-2-yl]methanol
CID 143037354
1-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]propan-2-one
CID 161014612
piperazin-1-yl-[2-(2-pyridin-3-ylethylamino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262611
[5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
CID 173484241
[2-(2-phenylethylamino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262640

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium?
The IUPAC name of [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium (CID 143037321) is [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium.
What is the SMILES notation for [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium?
The canonical SMILES for [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium is O=C(c1cc2c(s1)CSc1cnc(Nc3cccc([SH2+])c3)nc1-2)N1CCNCC1.
What is the InChIKey of [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium?
The InChIKey is HEOQCWZRXHEACJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N5OS3/c26-19(25-6-4-21-5-7-25)15-9-14-17(29-15)11-28-16-10-22-20(24-18(14)16)23-12-2-1-3-13(27)8-12/h1-3,8-10,21,27H,4-7,11H2,(H,22,23,24)/p+1.
What are the key properties of [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium?
[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium has a molecular weight of 442.62 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium is sourced from PubChem (CID 143037321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).