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]benzenethiolate

C20H20N5OS2- — CID 143037182

IUPAC3-[[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]benzenethiolate
SMILES[S-]c1cccc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1
InChIInChI=1S/C20H21N5OS2/c27-14-3-1-2-13(8-14)23-20-22-10-17-19(24-20)16-9-15(28-18(16)12-26-17)11-25-6-4-21-5-7-25/h1-3,8-10,21,27H,4-7,11-12H2,(H,22,23,24)/p-1
InChIKeyDFYPPLUBJRCQPC-UHFFFAOYSA-M
MW410.55 g/mol
LogP3.15
Rot. Bonds4

About 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]benzenethiolate

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]benzenethiolate (PubChem CID 143037182) has the molecular formula C20H20N5OS2- and a molecular weight of 410.55 g/mol. Its IUPAC name is 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]benzenethiolate.

Molecular Properties

Compound Name3-[[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]benzenethiolate
PubChem CID143037182
Molecular FormulaC20H20N5OS2-
Molecular Weight410.55 g/mol
Exact Mass410.11
IUPAC Name3-[[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]benzenethiolate
SMILES[S-]c1cccc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1
InChIInChI=1S/C20H21N5OS2/c27-14-3-1-2-13(8-14)23-20-22-10-17-19(24-20)16-9-15(28-18(16)12-26-17)11-25-6-4-21-5-7-25/h1-3,8-10,21,27H,4-7,11-12H2,(H,22,23,24)/p-1
InChIKeyDFYPPLUBJRCQPC-UHFFFAOYSA-M
XLogP3.15
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 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]benzenethiolate with MolForge

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Related Compounds

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CID 134508152
(2S)-1-N-[7-(3-methoxy-4-pyridinyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596469
2-(2H-benzo[b][1,4]oxazin-4(3H)-yl)-N-benzylthieno[3,2-d]pyrimidin-4-amine
CID 49852184
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 16028222
N-(2-methoxyphenyl)-N-{6-[(5-methyl-2-thienyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl}amine
CID 16028284
6-[(5-Bromothiophen-2-YL)methyl]-N-(2-methoxyphenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-amine
CID 20960341
N-(2-Methoxyphenyl)-6-[(3-methylthiophen-2-YL)methyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-amine
CID 20960343
N-(4-methoxyphenyl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960363
N-(aminomethylidene)-N'-(2,4-difluorophenyl)-13-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboximidamide
CID 123741361
5-[6-(2-fluoro-5-methoxyphenyl)-2-methyl-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 143695017
N-[(Z)-2-aminoethenyl]-N'-[4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]ethane-1,2-diamine
CID 145519934
2-N-(2-aminoethyl)-6-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1-benzothiophene-2,6-diamine
CID 156092631

Frequently Asked Questions

What is the IUPAC name of 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]benzenethiolate?
The IUPAC name of 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]benzenethiolate (CID 143037182) is 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]benzenethiolate.
What is the SMILES notation for 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]benzenethiolate?
The canonical SMILES for 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]benzenethiolate is [S-]c1cccc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1.
What is the InChIKey of 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]benzenethiolate?
The InChIKey is DFYPPLUBJRCQPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N5OS2/c27-14-3-1-2-13(8-14)23-20-22-10-17-19(24-20)16-9-15(28-18(16)12-26-17)11-25-6-4-21-5-7-25/h1-3,8-10,21,27H,4-7,11-12H2,(H,22,23,24)/p-1.
What are the key properties of 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]benzenethiolate?
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]benzenethiolate has a molecular weight of 410.55 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzenethiolate is sourced from PubChem (CID 143037182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).