2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide

C18H27N3O3S2 — CID 167849900

IUPAC2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide
SMILESO=C(CC1CC1)NC1CCS(=O)(=O)C2(CC(CNCc3nccs3)C2)C1
InChIInChI=1S/C18H27N3O3S2/c22-16(7-13-1-2-13)21-15-3-6-26(23,24)18(10-15)8-14(9-18)11-19-12-17-20-4-5-25-17/h4-5,13-15,19H,1-3,6-12H2,(H,21,22)
InChIKeyYRRVGEYUNMSHEJ-UHFFFAOYSA-N
MW397.57 g/mol
LogP1.88
Rot. Bonds7

About 2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide

2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide (PubChem CID 167849900) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide
PubChem CID167849900
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC Name2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide
SMILESO=C(CC1CC1)NC1CCS(=O)(=O)C2(CC(CNCc3nccs3)C2)C1
InChIInChI=1S/C18H27N3O3S2/c22-16(7-13-1-2-13)21-15-3-6-26(23,24)18(10-15)8-14(9-18)11-19-12-17-20-4-5-25-17/h4-5,13-15,19H,1-3,6-12H2,(H,21,22)
InChIKeyYRRVGEYUNMSHEJ-UHFFFAOYSA-N
XLogP1.88
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)methanamine;dihydrochloride
CID 155973425
4-[(1,3-thiazol-2-ylmethylamino)methyl]cyclohexan-1-ol
CID 106125249
[4-[(1,3-thiazol-2-ylmethylamino)methyl]cyclohexyl]methanamine
CID 79533036
1-pyrrolidin-3-yl-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 63006342
1-(1,3-thiazol-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 82238390
N-cyclopentyl-2-cyclopropylacetamide
CID 60753480
2-piperidin-4-yl-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 63240285
3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55147887
1-[(1,3-thiazol-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 63934531
2-(1,1-dioxothian-4-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110852811
1-acetyl-N-[2-[(2-methylpropylamino)methyl]-5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl]azetidine-3-carboxamide
CID 167917254
1-(oxan-2-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 61284247

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide (CID 167849900) is 2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide is O=C(CC1CC1)NC1CCS(=O)(=O)C2(CC(CNCc3nccs3)C2)C1.
What is the InChIKey of 2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide?
The InChIKey is YRRVGEYUNMSHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c22-16(7-13-1-2-13)21-15-3-6-26(23,24)18(10-15)8-14(9-18)11-19-12-17-20-4-5-25-17/h4-5,13-15,19H,1-3,6-12H2,(H,21,22).
What are the key properties of 2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide?
2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide has a molecular weight of 397.57 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[5,5-dioxo-2-[(1,3-thiazol-2-ylmethylamino)methyl]-5λ6-thiaspiro[3.5]nonan-8-yl]acetamide is sourced from PubChem (CID 167849900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).