4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one

C20H24N6O3S — CID 16671041

IUPAC4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
SMILESCC1CCc2c(sc3ncn4c(=O)n(CC(=O)N5CCNC(=O)C5(C)C)nc4c23)C1
InChIInChI=1S/C20H24N6O3S/c1-11-4-5-12-13(8-11)30-17-15(12)16-23-26(19(29)24(16)10-22-17)9-14(27)25-7-6-21-18(28)20(25,2)3/h10-11H,4-9H2,1-3H3,(H,21,28)
InChIKeyJUNLASWSNVNPBF-UHFFFAOYSA-N
MW428.52 g/mol
LogP0.97
Rot. Bonds2

About 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one

4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one (PubChem CID 16671041) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one.

Molecular Properties

Compound Name4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
PubChem CID16671041
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
SMILESCC1CCc2c(sc3ncn4c(=O)n(CC(=O)N5CCNC(=O)C5(C)C)nc4c23)C1
InChIInChI=1S/C20H24N6O3S/c1-11-4-5-12-13(8-11)30-17-15(12)16-23-26(19(29)24(16)10-22-17)9-14(27)25-7-6-21-18(28)20(25,2)3/h10-11H,4-9H2,1-3H3,(H,21,28)
InChIKeyJUNLASWSNVNPBF-UHFFFAOYSA-N
XLogP0.97
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
CID 92584362
N-(3,4-dimethylphenyl)-2-[(13S)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071878
N-(2,3-dimethylphenyl)-2-[(13R)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95058981
N-(2-ethoxyphenyl)-2-[(13S)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071916
N-(2-methoxy-5-methylphenyl)-2-[(13R)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071869
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53074292
N-(3-chloro-4-methoxyphenyl)-2-(13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53074287
N-[(2,3-dimethoxyphenyl)methyl]-2-[(13R)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071905
2-(13-tert-butyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)-N-phenylacetamide
CID 175667122
(7R)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25387649
12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 46950468
2-[(13-methyl-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 3186882

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one?
The IUPAC name of 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one (CID 16671041) is 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one.
What is the SMILES notation for 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one?
The canonical SMILES for 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one is CC1CCc2c(sc3ncn4c(=O)n(CC(=O)N5CCNC(=O)C5(C)C)nc4c23)C1.
What is the InChIKey of 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one?
The InChIKey is JUNLASWSNVNPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-11-4-5-12-13(8-11)30-17-15(12)16-23-26(19(29)24(16)10-22-17)9-14(27)25-7-6-21-18(28)20(25,2)3/h10-11H,4-9H2,1-3H3,(H,21,28).
What are the key properties of 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one?
4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one has a molecular weight of 428.52 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one is sourced from PubChem (CID 16671041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).