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

C23H25N5O2S — CID 161014612

IUPAC1-[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
SMILESCC(=O)Cc1cccc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1
InChIInChI=1S/C23H25N5O2S/c1-15(29)9-16-3-2-4-17(10-16)26-23-25-12-20-22(27-23)19-11-18(31-21(19)14-30-20)13-28-7-5-24-6-8-28/h2-4,10-12,24H,5-9,13-14H2,1H3,(H,25,26,27)
InChIKeyTXOHILHIIYQGGT-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.38
Rot. Bonds6

About 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

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 (PubChem CID 161014612) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161014612
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name1-[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
SMILESCC(=O)Cc1cccc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1
InChIInChI=1S/C23H25N5O2S/c1-15(29)9-16-3-2-4-17(10-16)26-23-25-12-20-22(27-23)19-11-18(31-21(19)14-30-20)13-28-7-5-24-6-8-28/h2-4,10-12,24H,5-9,13-14H2,1H3,(H,25,26,27)
InChIKeyTXOHILHIIYQGGT-UHFFFAOYSA-N
XLogP3.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
CID 11785326
N-[3-[[4-[(dimethylamino)methyl]-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]acetamide
CID 59262713
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
1-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one
CID 159366525
1-[3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propan-2-one
CID 160610269
1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one
CID 147564739
N,N-dimethyl-8-[3-(2-oxopropyl)anilino]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 158478356
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 11717857
8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine
CID 175205439
5-[(Z)-[(3-hydroxysulfanylphenyl)hydrazinylidene]methyl]-2-(piperazin-1-ylmethyl)-7H-thieno[2,3-c]pyran-4-amine
CID 172960707
[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
N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine
CID 134238434

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Cc1cccc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1.
What is the InChIKey of 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?
The InChIKey is TXOHILHIIYQGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15(29)9-16-3-2-4-17(10-16)26-23-25-12-20-22(27-23)19-11-18(31-21(19)14-30-20)13-28-7-5-24-6-8-28/h2-4,10-12,24H,5-9,13-14H2,1H3,(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 435.55 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161014612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).