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

C23H25N5O2S — CID 95092384

IUPAC2-[(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
SMILESCC(C)c1ccc(NC(=O)Cn2c(=O)nc3c4c5c(sc4ncn32)C[C@H](C)CC5)cc1
InChIInChI=1S/C23H25N5O2S/c1-13(2)15-5-7-16(8-6-15)25-19(29)11-27-23(30)26-21-20-17-9-4-14(3)10-18(17)31-22(20)24-12-28(21)27/h5-8,12-14H,4,9-11H2,1-3H3,(H,25,29)/t14-/m1/s1
InChIKeyPPQXYDNWTJXYAV-CQSZACIVSA-N
MW435.55 g/mol
LogP3.99
Rot. Bonds4

About 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

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 (PubChem CID 95092384) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID95092384
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-[(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
SMILESCC(C)c1ccc(NC(=O)Cn2c(=O)nc3c4c5c(sc4ncn32)C[C@H](C)CC5)cc1
InChIInChI=1S/C23H25N5O2S/c1-13(2)15-5-7-16(8-6-15)25-19(29)11-27-23(30)26-21-20-17-9-4-14(3)10-18(17)31-22(20)24-12-28(21)27/h5-8,12-14H,4,9-11H2,1-3H3,(H,25,29)/t14-/m1/s1
InChIKeyPPQXYDNWTJXYAV-CQSZACIVSA-N
XLogP3.99
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1412178
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1078148
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
N-(4-tert-butylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7629559
N-(1,3-benzodioxol-5-yl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875735
N-[4-(dimethylamino)phenyl]-2-[[(13S)-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]acetamide
CID 1173150
2-[[(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 2383324
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-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7574877
N-[1-(4-bromophenyl)ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 46817888
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 17400387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(NC(=O)Cn2c(=O)nc3c4c5c(sc4ncn32)C[C@H](C)CC5)cc1.
What is the InChIKey of 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?
The InChIKey is PPQXYDNWTJXYAV-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-13(2)15-5-7-16(8-6-15)25-19(29)11-27-23(30)26-21-20-17-9-4-14(3)10-18(17)31-22(20)24-12-28(21)27/h5-8,12-14H,4,9-11H2,1-3H3,(H,25,29)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 435.55 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95092384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).