N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide

C23H22N4O3S — CID 3946061

IUPACN-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccccc5)cnc4c3cc2CO1
InChIInChI=1S/C23H22N4O3S/c1-23(2)9-17-15(12-30-23)8-16-19-20(31-21(16)26-17)22(29)27(13-25-19)11-18(28)24-10-14-6-4-3-5-7-14/h3-8,13H,9-12H2,1-2H3,(H,24,28)
InChIKeyPICQJBOOFRTSJY-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.17
Rot. Bonds4

About N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide

N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide (PubChem CID 3946061) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
PubChem CID3946061
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccccc5)cnc4c3cc2CO1
InChIInChI=1S/C23H22N4O3S/c1-23(2)9-17-15(12-30-23)8-16-19-20(31-21(16)26-17)22(29)27(13-25-19)11-18(28)24-10-14-6-4-3-5-7-14/h3-8,13H,9-12H2,1-2H3,(H,24,28)
InChIKeyPICQJBOOFRTSJY-UHFFFAOYSA-N
XLogP3.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide with MolForge

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Related Compounds

3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxamide
CID 770990
9-Amino-5-isopropyl-2,2-dimethyl-1,4-dihydro-2H,9H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-one
CID 931282
2-Allyl-3,8,8-trimethyl-8,9-dihydro-2H,6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoren-1-one
CID 753338
N-(7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridin-3-yl)benzamide
CID 917057
2,2-dimethyl-5-phenyl-10-thioxo-4,9,10,11-tetrahydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(2H)-one
CID 1395543
3-amino-N-(2-hydroxyethyl)-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxamide
CID 3149183
ethyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 712868
2-ethyl-3-(2-furylmethyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 1416241
1-amino-8,8-dimethyl-5-morpholino-N-phenyl-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide
CID 3722012
N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
CID 663733
methyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 802441
[3-Amino-4-(methoxymethyl)-6-methyl-2-thieno[2,3-b]pyridinyl]-(4-phenyl-1-piperazinyl)methanone
CID 1093414

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
The IUPAC name of N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide (CID 3946061) is N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
The canonical SMILES for N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide is CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccccc5)cnc4c3cc2CO1.
What is the InChIKey of N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
The InChIKey is PICQJBOOFRTSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-23(2)9-17-15(12-30-23)8-16-19-20(31-21(16)26-17)22(29)27(13-25-19)11-18(28)24-10-14-6-4-3-5-7-14/h3-8,13H,9-12H2,1-2H3,(H,24,28).
What are the key properties of N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide is sourced from PubChem (CID 3946061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).