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

C21H20ClN5O3S — CID 53074287

IUPACN-(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
SMILESCOc1ccc(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)CC(C)CC5)cc1Cl
InChIInChI=1S/C21H20ClN5O3S/c1-11-3-5-13-16(7-11)31-20-18(13)19-25-27(21(29)26(19)10-23-20)9-17(28)24-12-4-6-15(30-2)14(22)8-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,24,28)
InChIKeyJTYXQLGWNPQDNP-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.53
Rot. Bonds4

About 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

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 (PubChem CID 53074287) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53074287
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-(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
SMILESCOc1ccc(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)CC(C)CC5)cc1Cl
InChIInChI=1S/C21H20ClN5O3S/c1-11-3-5-13-16(7-11)31-20-18(13)19-25-27(21(29)26(19)10-23-20)9-17(28)24-12-4-6-15(30-2)14(22)8-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,24,28)
InChIKeyJTYXQLGWNPQDNP-UHFFFAOYSA-N
XLogP3.53
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-(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-(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-(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-[(2,3-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
N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7731827
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-(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
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
N-(3-chlorophenyl)-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 53074258
N-(2-methoxy-5-methylphenyl)-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 53074214
N-(2,5-dimethoxyphenyl)-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 45498923

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)CC(C)CC5)cc1Cl.
What is the InChIKey of 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?
The InChIKey is JTYXQLGWNPQDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-11-3-5-13-16(7-11)31-20-18(13)19-25-27(21(29)26(19)10-23-20)9-17(28)24-12-4-6-15(30-2)14(22)8-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,24,28).
What are the key properties of 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?
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 has a molecular weight of 457.94 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53074287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).