(1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C17H27N5O2S — CID 169414681

IUPAC(1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)N1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCc1nnc(N)s1)C2
InChIInChI=1S/C17H27N5O2S/c1-10(2)6-7-17(8-12-4-5-13(17)22(12)11(3)23)15(24)19-9-14-20-21-16(18)25-14/h10,12-13H,4-9H2,1-3H3,(H2,18,21)(H,19,24)/t12-,13+,17+/m1/s1
InChIKeyZHFJSWFATBJBCU-IGCXYCKISA-N
MW365.50 g/mol
LogP1.94
Rot. Bonds6

About (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169414681) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169414681
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC Name(1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)N1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCc1nnc(N)s1)C2
InChIInChI=1S/C17H27N5O2S/c1-10(2)6-7-17(8-12-4-5-13(17)22(12)11(3)23)15(24)19-9-14-20-21-16(18)25-14/h10,12-13H,4-9H2,1-3H3,(H2,18,21)(H,19,24)/t12-,13+,17+/m1/s1
InChIKeyZHFJSWFATBJBCU-IGCXYCKISA-N
XLogP1.94
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169414681) is (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC(=O)N1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCc1nnc(N)s1)C2.
What is the InChIKey of (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ZHFJSWFATBJBCU-IGCXYCKISA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-10(2)6-7-17(8-12-4-5-13(17)22(12)11(3)23)15(24)19-9-14-20-21-16(18)25-14/h10,12-13H,4-9H2,1-3H3,(H2,18,21)(H,19,24)/t12-,13+,17+/m1/s1.
What are the key properties of (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-7-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169414681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).