(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;formic acid

C18H29N5O4S — CID 171339112

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;formic acid
SMILESCC(=O)N1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCc1nnc(N)s1)C2.O=CO
InChIInChI=1S/C17H27N5O2S.CH2O2/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;2-1-3/h10,12-13H,4-9H2,1-3H3,(H2,18,21)(H,19,24);1H,(H,2,3)/t12-,13+,17+;/m1./s1
InChIKeyCKWZPRFTQJMKTD-DAMPTMGFSA-N
MW411.53 g/mol
LogP1.64
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;formic acid

(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;formic acid (PubChem CID 171339112) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 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;formic acid.

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;formic acid
PubChem CID171339112
Molecular FormulaC18H29N5O4S
Molecular Weight411.53 g/mol
Exact Mass411.19
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;formic acid
SMILESCC(=O)N1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCc1nnc(N)s1)C2.O=CO
InChIInChI=1S/C17H27N5O2S.CH2O2/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;2-1-3/h10,12-13H,4-9H2,1-3H3,(H2,18,21)(H,19,24);1H,(H,2,3)/t12-,13+,17+;/m1./s1
InChIKeyCKWZPRFTQJMKTD-DAMPTMGFSA-N
XLogP1.64
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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;formic acid with MolForge

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Related Compounds

rel-(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

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;formic acid?
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;formic acid (CID 171339112) 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;formic acid.
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;formic acid?
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;formic acid is CC(=O)N1[C@@H]2CC[C@H]1[C@@](CCC(C)C)(C(=O)NCc1nnc(N)s1)C2.O=CO.
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;formic acid?
The InChIKey is CKWZPRFTQJMKTD-DAMPTMGFSA-N. The full InChI is InChI=1S/C17H27N5O2S.CH2O2/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;2-1-3/h10,12-13H,4-9H2,1-3H3,(H2,18,21)(H,19,24);1H,(H,2,3)/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;formic acid?
(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;formic acid has a molecular weight of 411.53 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 171339112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).