2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide

C22H23N5O2S — CID 50835617

IUPAC2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)Cn2c(=O)nc3c4c5c(sc4ncn32)CCCC5)cc1
InChIInChI=1S/C22H23N5O2S/c1-13(2)14-7-9-15(10-8-14)24-18(28)11-26-22(29)25-20-19-16-5-3-4-6-17(16)30-21(19)23-12-27(20)26/h7-10,12-13H,3-6,11H2,1-2H3,(H,24,28)
InChIKeyADTMDVLSUOJUEZ-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.75
Rot. Bonds4

About 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide

2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 50835617) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID50835617
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)Cn2c(=O)nc3c4c5c(sc4ncn32)CCCC5)cc1
InChIInChI=1S/C22H23N5O2S/c1-13(2)14-7-9-15(10-8-14)24-18(28)11-26-22(29)25-20-19-16-5-3-4-6-17(16)30-21(19)23-12-27(20)26/h7-10,12-13H,3-6,11H2,1-2H3,(H,24,28)
InChIKeyADTMDVLSUOJUEZ-UHFFFAOYSA-N
XLogP3.75
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

2-[(13R)-13-methyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 95092384
N-[(3-methoxyphenyl)methyl]-2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)acetamide
CID 50835691
N-[4-[(2R)-butan-2-yl]phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629357
N-(3-chloro-4-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629368
N-(3,4-dimethylphenyl)-2-(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 53074218
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 26721334
3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 46541554
N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53074282
methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate
CID 51661816
2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4303075
N-(4-bromophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44639079
methyl 4-[[2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetyl]amino]benzoate
CID 3167603

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 50835617) is 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)Cn2c(=O)nc3c4c5c(sc4ncn32)CCCC5)cc1.
What is the InChIKey of 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is ADTMDVLSUOJUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-13(2)14-7-9-15(10-8-14)24-18(28)11-26-22(29)25-20-19-16-5-3-4-6-17(16)30-21(19)23-12-27(20)26/h7-10,12-13H,3-6,11H2,1-2H3,(H,24,28).
What are the key properties of 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide?
2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 50835617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).