4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide

C13H21N3O3S — CID 81042446

IUPAC4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(N)cc1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-2-5-16-9-10(14)7-12(16)13(17)15-8-11-4-3-6-20(11,18)19/h7,9,11H,2-6,8,14H2,1H3,(H,15,17)
InChIKeySQXRGJQCONANHU-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.79
Rot. Bonds5

About 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide

4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide (PubChem CID 81042446) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide
PubChem CID81042446
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(N)cc1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-2-5-16-9-10(14)7-12(16)13(17)15-8-11-4-3-6-20(11,18)19/h7,9,11H,2-6,8,14H2,1H3,(H,15,17)
InChIKeySQXRGJQCONANHU-UHFFFAOYSA-N
XLogP0.79
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[(4-methylcyclohexyl)methyl]-1-propylpyrrole-2-carboxamide
CID 63243289
4-amino-N-[(4-ethylcyclohexyl)methyl]-1-propylpyrrole-2-carboxamide
CID 61117906
4-amino-N-[(3-methylcyclopentyl)methyl]-1-propylpyrrole-2-carboxamide
CID 107411013
4-amino-N-(2-cyclopropyl-2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 63294148
4-amino-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1-propylpyrrole-2-carboxamide
CID 61208494
4-amino-N-(1-cyclohexylethyl)-1-propylpyrrole-2-carboxamide
CID 62403049
4-amino-N-[2-(carbamoylamino)ethyl]-1-propylpyrrole-2-carboxamide
CID 83107929
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81040301
4-amino-N-(4-hydroxycyclohexyl)-1-propylpyrrole-2-carboxamide
CID 43642114
4-amino-N-[(4-ethylmorpholin-2-yl)methyl]-1-propylpyrrole-2-carboxamide
CID 114398981
4-amino-N-[2-(dimethylamino)propyl]-1-propylpyrrole-2-carboxamide
CID 61139515
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide (CID 81042446) is 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide is CCCn1cc(N)cc1C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide?
The InChIKey is SQXRGJQCONANHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-5-16-9-10(14)7-12(16)13(17)15-8-11-4-3-6-20(11,18)19/h7,9,11H,2-6,8,14H2,1H3,(H,15,17).
What are the key properties of 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide?
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 81042446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).