N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide

C17H25N3O3S — CID 135096627

IUPACN-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)C(C)(C)NC(=O)c1cccs1)C2
InChIInChI=1S/C17H25N3O3S/c1-17(2,18-15(21)14-5-4-6-24-14)16(22)20-8-12-7-19(3)9-13(20)11-23-10-12/h4-6,12-13H,7-11H2,1-3H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyPFGKQBVADYJUEN-STQMWFEESA-N
MW351.47 g/mol
LogP1.05
Rot. Bonds3

About N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 135096627) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID135096627
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC NameN-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)C(C)(C)NC(=O)c1cccs1)C2
InChIInChI=1S/C17H25N3O3S/c1-17(2,18-15(21)14-5-4-6-24-14)16(22)20-8-12-7-19(3)9-13(20)11-23-10-12/h4-6,12-13H,7-11H2,1-3H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyPFGKQBVADYJUEN-STQMWFEESA-N
XLogP1.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744
N-[1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 50975819
N-[2-methyl-1-[2-(4-methylmorpholin-2-yl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 56719603
[2-(methylamino)-3-pyridinyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135088216
N-(4,4-dibromo-2-methyl-3-oxobutan-2-yl)thiophene-2-carboxamide
CID 14552701
(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135093194
N-[1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 164688986
[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135090809
N-(2-methylbut-3-yn-2-yl)thiophene-2-carboxamide
CID 14552694
N-[2-methyl-1-oxo-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-2-yl]thiophene-2-carboxamide
CID 50954287
N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]thiophene-2-carboxamide
CID 97428073
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135119293

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 135096627) is N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide is CN1C[C@@H]2COC[C@H](C1)N(C(=O)C(C)(C)NC(=O)c1cccs1)C2.
What is the InChIKey of N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is PFGKQBVADYJUEN-STQMWFEESA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-17(2,18-15(21)14-5-4-6-24-14)16(22)20-8-12-7-19(3)9-13(20)11-23-10-12/h4-6,12-13H,7-11H2,1-3H3,(H,18,21)/t12-,13-/m0/s1.
What are the key properties of N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135096627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).