N-cyclopentyl-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)acetamide

C21H24N4O3S — CID 7708971

IUPACN-cyclopentyl-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)acetamide
SMILESCOc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)NC1CCCC1)CCCS3
InChIInChI=1S/C21H24N4O3S/c1-28-14-7-8-16-15(11-14)18-19(20(27)24-9-4-10-29-21(24)23-18)25(16)12-17(26)22-13-5-2-3-6-13/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,22,26)
InChIKeyUFEBEBWSPKXNJI-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.91
Rot. Bonds4

About N-cyclopentyl-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)acetamide

N-cyclopentyl-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)acetamide (PubChem CID 7708971) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-cyclopentyl-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)acetamide.

Molecular Properties

Compound NameN-cyclopentyl-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)acetamide
PubChem CID7708971
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-cyclopentyl-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)acetamide
SMILESCOc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)NC1CCCC1)CCCS3
InChIInChI=1S/C21H24N4O3S/c1-28-14-7-8-16-15(11-14)18-19(20(27)24-9-4-10-29-21(24)23-18)25(16)12-17(26)22-13-5-2-3-6-13/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,22,26)
InChIKeyUFEBEBWSPKXNJI-UHFFFAOYSA-N
XLogP2.91
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-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)acetamide?
The IUPAC name of N-cyclopentyl-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)acetamide (CID 7708971) is N-cyclopentyl-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)acetamide.
What is the SMILES notation for N-cyclopentyl-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)acetamide?
The canonical SMILES for N-cyclopentyl-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)acetamide is COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)NC1CCCC1)CCCS3.
What is the InChIKey of N-cyclopentyl-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)acetamide?
The InChIKey is UFEBEBWSPKXNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-28-14-7-8-16-15(11-14)18-19(20(27)24-9-4-10-29-21(24)23-18)25(16)12-17(26)22-13-5-2-3-6-13/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,22,26).
What are the key properties of N-cyclopentyl-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)acetamide?
N-cyclopentyl-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)acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-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)acetamide is sourced from PubChem (CID 7708971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).