2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide

C25H26N4O2S — CID 40902235

IUPAC2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)Cn1c2ccccc2c2nc3n(c(=O)c21)CCCS3
InChIInChI=1S/C25H26N4O2S/c1-17(12-13-18-8-3-2-4-9-18)26-21(30)16-29-20-11-6-5-10-19(20)22-23(29)24(31)28-14-7-15-32-25(28)27-22/h2-6,8-11,17H,7,12-16H2,1H3,(H,26,30)/t17-/m0/s1
InChIKeyOMDJICCKBVKQFY-KRWDZBQOSA-N
MW446.58 g/mol
LogP3.98
Rot. Bonds6

About 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 40902235) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID40902235
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)Cn1c2ccccc2c2nc3n(c(=O)c21)CCCS3
InChIInChI=1S/C25H26N4O2S/c1-17(12-13-18-8-3-2-4-9-18)26-21(30)16-29-20-11-6-5-10-19(20)22-23(29)24(31)28-14-7-15-32-25(28)27-22/h2-6,8-11,17H,7,12-16H2,1H3,(H,26,30)/t17-/m0/s1
InChIKeyOMDJICCKBVKQFY-KRWDZBQOSA-N
XLogP3.98
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

17-benzyl-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
CID 7694005
N-[(2S)-butan-2-yl]-2-(4-methoxy-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7692924
N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7708758
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7450507
2-(2-ethyl-4-oxoquinazolin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 51981540
2-(13-fluoro-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-(furan-2-ylmethyl)acetamide
CID 7692932
2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40962258
2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95074222
5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide
CID 50763343
2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 53001038
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 16606244
2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 50830586

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 40902235) is 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)Cn1c2ccccc2c2nc3n(c(=O)c21)CCCS3.
What is the InChIKey of 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is OMDJICCKBVKQFY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17(12-13-18-8-3-2-4-9-18)26-21(30)16-29-20-11-6-5-10-19(20)22-23(29)24(31)28-14-7-15-32-25(28)27-22/h2-6,8-11,17H,7,12-16H2,1H3,(H,26,30)/t17-/m0/s1.
What are the key properties of 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 446.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 40902235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).