1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide

C19H33N3O4S — CID 167917254

IUPAC1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide
SMILESCC(=O)N1CC(C(=O)NC2CCS(=O)(=O)C3(CC(CNCC(C)C)C3)C2)C1
InChIInChI=1S/C19H33N3O4S/c1-13(2)9-20-10-15-6-19(7-15)8-17(4-5-27(19,25)26)21-18(24)16-11-22(12-16)14(3)23/h13,15-17,20H,4-12H2,1-3H3,(H,21,24)
InChIKeyYWCNIYJQAXUPPC-UHFFFAOYSA-N
MW399.56 g/mol
LogP0.55
Rot. Bonds6

About 1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide

1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide (PubChem CID 167917254) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide
PubChem CID167917254
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Name1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide
SMILESCC(=O)N1CC(C(=O)NC2CCS(=O)(=O)C3(CC(CNCC(C)C)C3)C2)C1
InChIInChI=1S/C19H33N3O4S/c1-13(2)9-20-10-15-6-19(7-15)8-17(4-5-27(19,25)26)21-18(24)16-11-22(12-16)14(3)23/h13,15-17,20H,4-12H2,1-3H3,(H,21,24)
InChIKeyYWCNIYJQAXUPPC-UHFFFAOYSA-N
XLogP0.55
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-cyclooctyl-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 166212919
1-[3-[[[3-hydroxy-2-(hydroxymethyl)propyl]amino]methyl]azetidin-1-yl]ethanone
CID 175786723
1-[(3S)-3-(2-methylpropylamino)pyrrolidin-1-yl]ethanone
CID 42553313
1-acetyl-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 71785218
methyl 2-[1-acetyl-5-(2-methylpropylamino)piperidin-3-yl]acetate
CID 83994370
1-[3-(2-methylpropyl)azetidin-1-yl]ethanone
CID 130318512
2-methyl-N-(6-oxaspiro[4.5]decan-9-ylmethyl)propan-1-amine
CID 79914861
1-acetyl-N-prop-2-ynylazetidine-3-carboxamide
CID 130736602
[4-[(1,1-dioxothian-4-yl)carbamoyl]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
CID 164982584
2-methyl-N-[[1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081254
2-methyl-N-[(1-piperidin-1-ylsulfonylpiperidin-4-yl)methyl]propan-1-amine
CID 63878573
N-(1-acetylpyrrolidin-3-yl)cyclopentanecarboxamide
CID 110871331

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide?
The IUPAC name of 1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide (CID 167917254) is 1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide.
What is the SMILES notation for 1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide?
The canonical SMILES for 1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide is CC(=O)N1CC(C(=O)NC2CCS(=O)(=O)C3(CC(CNCC(C)C)C3)C2)C1.
What is the InChIKey of 1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide?
The InChIKey is YWCNIYJQAXUPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O4S/c1-13(2)9-20-10-15-6-19(7-15)8-17(4-5-27(19,25)26)21-18(24)16-11-22(12-16)14(3)23/h13,15-17,20H,4-12H2,1-3H3,(H,21,24).
What are the key properties of 1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide?
1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide is sourced from PubChem (CID 167917254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).