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

C25H22N6O2S — CID 42571247

IUPACN-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide
SMILESO=C(Cn1c(=O)n2nc(-c3ccncc3)nc2c2c3c(sc21)CCCC3)NCc1ccccc1
InChIInChI=1S/C25H22N6O2S/c32-20(27-14-16-6-2-1-3-7-16)15-30-24-21(18-8-4-5-9-19(18)34-24)23-28-22(29-31(23)25(30)33)17-10-12-26-13-11-17/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,27,32)
InChIKeyKLSXZLAJCLKNNR-UHFFFAOYSA-N
MW470.56 g/mol
LogP3.36
Rot. Bonds5

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

N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide (PubChem CID 42571247) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide
PubChem CID42571247
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC NameN-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide
SMILESO=C(Cn1c(=O)n2nc(-c3ccncc3)nc2c2c3c(sc21)CCCC3)NCc1ccccc1
InChIInChI=1S/C25H22N6O2S/c32-20(27-14-16-6-2-1-3-7-16)15-30-24-21(18-8-4-5-9-19(18)34-24)23-28-22(29-31(23)25(30)33)17-10-12-26-13-11-17/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,27,32)
InChIKeyKLSXZLAJCLKNNR-UHFFFAOYSA-N
XLogP3.36
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(4-methoxyphenyl)-2-(7-oxo-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-yl)acetamide
CID 42582176
N-(3-methoxyphenyl)-2-(7-oxo-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,11(15)-tetraen-8-yl)acetamide
CID 42571443
2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide
CID 18829559
N-(2-chlorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829376
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-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
2-(3-amino-5-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-yl)-N-(furan-2-ylmethyl)acetamide
CID 53370085
N-benzyl-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]acetamide
CID 2699653
2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 6621623
2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide
CID 18829543
N-[(4-ethylphenyl)methyl]-2-(1-methyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116477
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829379

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide?
The IUPAC name of N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide (CID 42571247) is N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide?
The canonical SMILES for N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide is O=C(Cn1c(=O)n2nc(-c3ccncc3)nc2c2c3c(sc21)CCCC3)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide?
The InChIKey is KLSXZLAJCLKNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c32-20(27-14-16-6-2-1-3-7-16)15-30-24-21(18-8-4-5-9-19(18)34-24)23-28-22(29-31(23)25(30)33)17-10-12-26-13-11-17/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,27,32).
What are the key properties of N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide?
N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide has a molecular weight of 470.56 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(7-oxo-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-8-yl)acetamide is sourced from PubChem (CID 42571247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).