1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C19H35N5O4S — CID 111570521

IUPAC1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H35N5O4S/c1-4-20-18(22-14-19(9-5-6-10-19)17(26)24(2)3)21-11-7-16(25)23-15-8-12-29(27,28)13-15/h15H,4-14H2,1-3H3,(H,23,25)(H2,20,21,22)
InChIKeyRZIHBFGRQVIWCL-UHFFFAOYSA-N
MW429.59 g/mol
LogP-0.12
Rot. Bonds8

About 1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111570521) has the molecular formula C19H35N5O4S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111570521
Molecular FormulaC19H35N5O4S
Molecular Weight429.59 g/mol
Exact Mass429.24
IUPAC Name1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H35N5O4S/c1-4-20-18(22-14-19(9-5-6-10-19)17(26)24(2)3)21-11-7-16(25)23-15-8-12-29(27,28)13-15/h15H,4-14H2,1-3H3,(H,23,25)(H2,20,21,22)
InChIKeyRZIHBFGRQVIWCL-UHFFFAOYSA-N
XLogP-0.12
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 5-0.12
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

1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570520
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propanamide
CID 111891139
1-[[[butylamino(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571749
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111397358
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-(1,1-dioxothiolan-3-yl)-3-(ethylcarbamothioylamino)propanamide
CID 43076178
1-[[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571671
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111761102
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111881150
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111535859
1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570112

Frequently Asked Questions

What is the IUPAC name of 1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111570521) is 1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is RZIHBFGRQVIWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O4S/c1-4-20-18(22-14-19(9-5-6-10-19)17(26)24(2)3)21-11-7-16(25)23-15-8-12-29(27,28)13-15/h15H,4-14H2,1-3H3,(H,23,25)(H2,20,21,22).
What are the key properties of 1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 429.59 g/mol, XLogP of -0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111570521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).