2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide

C20H21N5OS — CID 143229914

IUPAC2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide
SMILESCC(C)C(=O)N[C@@H](C)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C20H21N5OS/c1-11(2)18(26)23-12(3)13-6-5-7-14(8-13)19-24-16-17-15(22-10-25(17)4)9-21-20(16)27-19/h5-12H,1-4H3,(H,23,26)/t12-/m0/s1
InChIKeyGIXQOQGJJSHWEA-LBPRGKRZSA-N
MW379.49 g/mol
LogP4.08
Rot. Bonds4

About 2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide

2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide (PubChem CID 143229914) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide
PubChem CID143229914
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide
SMILESCC(C)C(=O)N[C@@H](C)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C20H21N5OS/c1-11(2)18(26)23-12(3)13-6-5-7-14(8-13)19-24-16-17-15(22-10-25(17)4)9-21-20(16)27-19/h5-12H,1-4H3,(H,23,26)/t12-/m0/s1
InChIKeyGIXQOQGJJSHWEA-LBPRGKRZSA-N
XLogP4.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide (CID 143229914) is 2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide is CC(C)C(=O)N[C@@H](C)c1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1.
What is the InChIKey of 2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide?
The InChIKey is GIXQOQGJJSHWEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-11(2)18(26)23-12(3)13-6-5-7-14(8-13)19-24-16-17-15(22-10-25(17)4)9-21-20(16)27-19/h5-12H,1-4H3,(H,23,26)/t12-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide?
2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide has a molecular weight of 379.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 143229914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).