N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide

C25H30FN7OS — CID 58801589

IUPACN-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1cc(-c2nc3c(nc(NCCN4CCCCC4)c4ncn(C)c43)s2)ccc1F
InChIInChI=1S/C25H30FN7OS/c1-15(29-16(2)34)18-13-17(7-8-19(18)26)24-30-21-22-20(28-14-32(22)3)23(31-25(21)35-24)27-9-12-33-10-5-4-6-11-33/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,27,31)(H,29,34)
InChIKeyDWHKAFJGQGTEQF-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.48
Rot. Bonds7

About N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide

N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide (PubChem CID 58801589) has the molecular formula C25H30FN7OS and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide
PubChem CID58801589
Molecular FormulaC25H30FN7OS
Molecular Weight495.63 g/mol
Exact Mass495.22
IUPAC NameN-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1cc(-c2nc3c(nc(NCCN4CCCCC4)c4ncn(C)c43)s2)ccc1F
InChIInChI=1S/C25H30FN7OS/c1-15(29-16(2)34)18-13-17(7-8-19(18)26)24-30-21-22-20(28-14-32(22)3)23(31-25(21)35-24)27-9-12-33-10-5-4-6-11-33/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,27,31)(H,29,34)
InChIKeyDWHKAFJGQGTEQF-UHFFFAOYSA-N
XLogP4.48
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide (CID 58801589) is N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1cc(-c2nc3c(nc(NCCN4CCCCC4)c4ncn(C)c43)s2)ccc1F.
What is the InChIKey of N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide?
The InChIKey is DWHKAFJGQGTEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7OS/c1-15(29-16(2)34)18-13-17(7-8-19(18)26)24-30-21-22-20(28-14-32(22)3)23(31-25(21)35-24)27-9-12-33-10-5-4-6-11-33/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,27,31)(H,29,34).
What are the key properties of N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide?
N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide has a molecular weight of 495.63 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 58801589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).