N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

C19H28N4O4S — CID 111140943

IUPACN-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N4O4S/c1-2-20-19(23-16-8-10-28(25,26)13-16)21-12-14-5-3-6-15(11-14)22-18(24)17-7-4-9-27-17/h3,5-6,11,16-17H,2,4,7-10,12-13H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyAFYNFTGSHSFHGA-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.05
Rot. Bonds6

About N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111140943) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111140943
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC NameN-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N4O4S/c1-2-20-19(23-16-8-10-28(25,26)13-16)21-12-14-5-3-6-15(11-14)22-18(24)17-7-4-9-27-17/h3,5-6,11,16-17H,2,4,7-10,12-13H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyAFYNFTGSHSFHGA-UHFFFAOYSA-N
XLogP1.05
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111140942
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111256464
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111142566
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111017382
ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328988
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623
N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 109437374
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111900989

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111140943) is N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is AFYNFTGSHSFHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-2-20-19(23-16-8-10-28(25,26)13-16)21-12-14-5-3-6-15(11-14)22-18(24)17-7-4-9-27-17/h3,5-6,11,16-17H,2,4,7-10,12-13H2,1H3,(H,22,24)(H2,20,21,23).
What are the key properties of N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111140943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).