1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C24H37N5OS — CID 42800126

IUPAC1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCCc1nc(N2CCN(C(=O)CC(C)(C)C)CC2)c2c3c(sc2n1)CN(CC)CC3
InChIInChI=1S/C24H37N5OS/c1-6-8-19-25-22(29-13-11-28(12-14-29)20(30)15-24(3,4)5)21-17-9-10-27(7-2)16-18(17)31-23(21)26-19/h6-16H2,1-5H3
InChIKeyXNBLKMUXSQCJDK-UHFFFAOYSA-N
MW443.66 g/mol
LogP4.11
Rot. Bonds5

About 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 42800126) has the molecular formula C24H37N5OS and a molecular weight of 443.66 g/mol. Its IUPAC name is 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID42800126
Molecular FormulaC24H37N5OS
Molecular Weight443.66 g/mol
Exact Mass443.27
IUPAC Name1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCCc1nc(N2CCN(C(=O)CC(C)(C)C)CC2)c2c3c(sc2n1)CN(CC)CC3
InChIInChI=1S/C24H37N5OS/c1-6-8-19-25-22(29-13-11-28(12-14-29)20(30)15-24(3,4)5)21-17-9-10-27(7-2)16-18(17)31-23(21)26-19/h6-16H2,1-5H3
InChIKeyXNBLKMUXSQCJDK-UHFFFAOYSA-N
XLogP4.11
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42800119
(4-bromophenyl)-[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42800177
[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42800168
2-chloro-1-[4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 93118160
cyclopropyl-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 23903826
1-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]butan-1-one
CID 42803411
N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
CID 42800245
N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
CID 42800229
4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine
CID 42803173
2-(4-chlorophenoxy)-1-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799579
2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1466508
5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 42800256

Frequently Asked Questions

What is the IUPAC name of 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 42800126) is 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one is CCCc1nc(N2CCN(C(=O)CC(C)(C)C)CC2)c2c3c(sc2n1)CN(CC)CC3.
What is the InChIKey of 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is XNBLKMUXSQCJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5OS/c1-6-8-19-25-22(29-13-11-28(12-14-29)20(30)15-24(3,4)5)21-17-9-10-27(7-2)16-18(17)31-23(21)26-19/h6-16H2,1-5H3.
What are the key properties of 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 443.66 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 42800126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).