N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide

C28H41N5O2S — CID 122668131

IUPACN-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide
SMILESCC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cc(C)cs1
InChIInChI=1S/C28H41N5O2S/c1-17(2)28(35)31-10-9-26-25(15-31)29-19(4)33(26)23-13-21-6-7-22(14-23)32(21)11-8-24(30-20(5)34)27-12-18(3)16-36-27/h12,16-17,21-24H,6-11,13-15H2,1-5H3,(H,30,34)/t21?,22?,23?,24-/m0/s1
InChIKeyJZPMTANTFTTXMD-GVWQBGCGSA-N
MW511.74 g/mol
LogP4.54
Rot. Bonds7

About N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide

N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide (PubChem CID 122668131) has the molecular formula C28H41N5O2S and a molecular weight of 511.74 g/mol. Its IUPAC name is N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide
PubChem CID122668131
Molecular FormulaC28H41N5O2S
Molecular Weight511.74 g/mol
Exact Mass511.30
IUPAC NameN-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide
SMILESCC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cc(C)cs1
InChIInChI=1S/C28H41N5O2S/c1-17(2)28(35)31-10-9-26-25(15-31)29-19(4)33(26)23-13-21-6-7-22(14-23)32(21)11-8-24(30-20(5)34)27-12-18(3)16-36-27/h12,16-17,21-24H,6-11,13-15H2,1-5H3,(H,30,34)/t21?,22?,23?,24-/m0/s1
InChIKeyJZPMTANTFTTXMD-GVWQBGCGSA-N
XLogP4.54
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.74
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide?
The IUPAC name of N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide (CID 122668131) is N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide?
The canonical SMILES for N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide is CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cc(C)cs1.
What is the InChIKey of N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide?
The InChIKey is JZPMTANTFTTXMD-GVWQBGCGSA-N. The full InChI is InChI=1S/C28H41N5O2S/c1-17(2)28(35)31-10-9-26-25(15-31)29-19(4)33(26)23-13-21-6-7-22(14-23)32(21)11-8-24(30-20(5)34)27-12-18(3)16-36-27/h12,16-17,21-24H,6-11,13-15H2,1-5H3,(H,30,34)/t21?,22?,23?,24-/m0/s1.
What are the key properties of N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide?
N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide has a molecular weight of 511.74 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propyl]acetamide is sourced from PubChem (CID 122668131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).