N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide

C12H18N2O3S — CID 128963547

IUPACN-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide
SMILESO=C(CCCn1cccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O3S/c15-12(4-3-8-14-6-1-2-7-14)13-11-5-9-18(16,17)10-11/h1-2,6-7,11H,3-5,8-10H2,(H,13,15)
InChIKeyZHLMACZYDZXRSO-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.57
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide

N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide (PubChem CID 128963547) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide
PubChem CID128963547
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide
SMILESO=C(CCCn1cccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O3S/c15-12(4-3-8-14-6-1-2-7-14)13-11-5-9-18(16,17)10-11/h1-2,6-7,11H,3-5,8-10H2,(H,13,15)
InChIKeyZHLMACZYDZXRSO-UHFFFAOYSA-N
XLogP0.57
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide
CID 110689965
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455
7-amino-N-(1,1-dioxothiolan-3-yl)heptanamide
CID 24710783
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
4-chloro-N-(1,1-dioxothian-3-yl)butanamide
CID 63923315
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
3-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026321

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide (CID 128963547) is N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide is O=C(CCCn1cccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide?
The InChIKey is ZHLMACZYDZXRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c15-12(4-3-8-14-6-1-2-7-14)13-11-5-9-18(16,17)10-11/h1-2,6-7,11H,3-5,8-10H2,(H,13,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide?
N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide has a molecular weight of 270.35 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide is sourced from PubChem (CID 128963547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).