2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C23H26N6O3S2 — CID 3204043

IUPAC2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1sc2nc(C(C)C)n3c(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nnc3c2c1C
InChIInChI=1S/C23H26N6O3S2/c1-13(2)19-24-21-18(14(3)15(4)34-21)20-25-26-23(29(19)20)33-12-17(30)27-7-9-28(10-8-27)22(31)16-6-5-11-32-16/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyLKDKFBPAKICYQK-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.75
Rot. Bonds5

About 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 3204043) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID3204043
Molecular FormulaC23H26N6O3S2
Molecular Weight498.63 g/mol
Exact Mass498.15
IUPAC Name2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1sc2nc(C(C)C)n3c(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nnc3c2c1C
InChIInChI=1S/C23H26N6O3S2/c1-13(2)19-24-21-18(14(3)15(4)34-21)20-25-26-23(29(19)20)33-12-17(30)27-7-9-28(10-8-27)22(31)16-6-5-11-32-16/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyLKDKFBPAKICYQK-UHFFFAOYSA-N
XLogP3.75
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1437771
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1153543
N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]-2-methylpropanehydrazide
CID 3204029
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3203995
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3218869
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1172094
furan-2-yl-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1466660
2-[[(13S)-13-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1466002
2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 23831172
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2612536
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23887377
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 7664699

Frequently Asked Questions

What is the IUPAC name of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 3204043) is 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is Cc1sc2nc(C(C)C)n3c(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nnc3c2c1C.
What is the InChIKey of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is LKDKFBPAKICYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-13(2)19-24-21-18(14(3)15(4)34-21)20-25-26-23(29(19)20)33-12-17(30)27-7-9-28(10-8-27)22(31)16-6-5-11-32-16/h5-6,11,13H,7-10,12H2,1-4H3.
What are the key properties of 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 498.63 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3204043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).