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

C21H21N5O3S — CID 50835691

IUPACN-[(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
SMILESCOc1cccc(CNC(=O)Cn2c(=O)nc3c4c5c(sc4ncn32)CCCC5)c1
InChIInChI=1S/C21H21N5O3S/c1-29-14-6-4-5-13(9-14)10-22-17(27)11-25-21(28)24-19-18-15-7-2-3-8-16(15)30-20(18)23-12-26(19)25/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,22,27)
InChIKeyGFZVVUMXXICWEI-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.31
Rot. Bonds5

About 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

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 (PubChem CID 50835691) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID50835691
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[(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
SMILESCOc1cccc(CNC(=O)Cn2c(=O)nc3c4c5c(sc4ncn32)CCCC5)c1
InChIInChI=1S/C21H21N5O3S/c1-29-14-6-4-5-13(9-14)10-22-17(27)11-25-21(28)24-19-18-15-7-2-3-8-16(15)30-20(18)23-12-26(19)25/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,22,27)
InChIKeyGFZVVUMXXICWEI-UHFFFAOYSA-N
XLogP2.31
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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

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-[(3-methoxyphenyl)methyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7558211
N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 37284627
N-[(4-methylphenyl)methyl]-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 53074276
N-[(3-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111335
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 5451883
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
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 112783336
2-(3-methoxyphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 38528215
N-benzyl-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)acetamide
CID 3844323
N-(2,4-dimethoxyphenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
CID 22333756

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CNC(=O)Cn2c(=O)nc3c4c5c(sc4ncn32)CCCC5)c1.
What is the InChIKey of 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?
The InChIKey is GFZVVUMXXICWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-29-14-6-4-5-13(9-14)10-22-17(27)11-25-21(28)24-19-18-15-7-2-3-8-16(15)30-20(18)23-12-26(19)25/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,22,27).
What are the key properties of 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?
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 has a molecular weight of 423.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50835691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).