N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide

C16H27N5O3S2 — CID 111535859

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H27N5O3S2/c1-3-13-9-19-15(25-13)10-20-16(17-4-2)18-7-5-14(22)21-12-6-8-26(23,24)11-12/h9,12H,3-8,10-11H2,1-2H3,(H,21,22)(H2,17,18,20)
InChIKeyCSWWUTZXHIVUGL-UHFFFAOYSA-N
MW401.56 g/mol
LogP0.45
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111535859) has the molecular formula C16H27N5O3S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111535859
Molecular FormulaC16H27N5O3S2
Molecular Weight401.56 g/mol
Exact Mass401.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H27N5O3S2/c1-3-13-9-19-15(25-13)10-20-16(17-4-2)18-7-5-14(22)21-12-6-8-26(23,24)11-12/h9,12H,3-8,10-11H2,1-2H3,(H,21,22)(H2,17,18,20)
InChIKeyCSWWUTZXHIVUGL-UHFFFAOYSA-N
XLogP0.45
TPSA112.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111881150
1-cyclopropyl-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495600
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
CID 111891139
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603033
1-cyclopentyl-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495840
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111854383
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111555840
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111535072
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide
CID 111971238
N-ethyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531806
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide
CID 111511211

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide (CID 111535859) is N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1ncc(CC)s1)NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is CSWWUTZXHIVUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S2/c1-3-13-9-19-15(25-13)10-20-16(17-4-2)18-7-5-14(22)21-12-6-8-26(23,24)11-12/h9,12H,3-8,10-11H2,1-2H3,(H,21,22)(H2,17,18,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 401.56 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111535859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).