propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H27N3O6S — CID 56533176

IUPACpropan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C18H27N3O6S/c1-10(2)27-18(24)14-11(3)15(19-12(14)4)16(22)20-13(5)17(23)21-6-8-28(25,26)9-7-21/h10,13,19H,6-9H2,1-5H3,(H,20,22)
InChIKeyXJXLOCZRXQZVKA-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.57
Rot. Bonds5

About propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 56533176) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID56533176
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Namepropan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C18H27N3O6S/c1-10(2)27-18(24)14-11(3)15(19-12(14)4)16(22)20-13(5)17(23)21-6-8-28(25,26)9-7-21/h10,13,19H,6-9H2,1-5H3,(H,20,22)
InChIKeyXJXLOCZRXQZVKA-UHFFFAOYSA-N
XLogP0.57
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
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CID 78791899
propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
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propan-2-yl 5-(2-acetamidoethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
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propan-2-yl 5-(2-methoxyethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
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methyl 5-[[(1S)-1-cyclopropylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
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propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 93065634
propan-2-yl 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9489487
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 56533176) is propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XJXLOCZRXQZVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-10(2)27-18(24)14-11(3)15(19-12(14)4)16(22)20-13(5)17(23)21-6-8-28(25,26)9-7-21/h10,13,19H,6-9H2,1-5H3,(H,20,22).
What are the key properties of propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 56533176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).