N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide

C19H29N5O3S — CID 110961147

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H29N5O3S/c1-20-19(21-9-7-18(25)22-16-8-14-28(26,27)15-16)24-12-10-23(11-13-24)17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,20,21)(H,22,25)
InChIKeyXAZPPZBTLQIHAB-UHFFFAOYSA-N
MW407.54 g/mol
LogP0.08
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide (PubChem CID 110961147) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
PubChem CID110961147
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H29N5O3S/c1-20-19(21-9-7-18(25)22-16-8-14-28(26,27)15-16)24-12-10-23(11-13-24)17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,20,21)(H,22,25)
InChIKeyXAZPPZBTLQIHAB-UHFFFAOYSA-N
XLogP0.08
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 50.08
H-Bond Donors ≤ 52
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-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 111219245
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111152934
3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110946784
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111140403
3-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 109443558
N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109026393
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
N,N-dimethyl-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961891
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111733946
3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111273215

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide (CID 110961147) is N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide?
The InChIKey is XAZPPZBTLQIHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-20-19(21-9-7-18(25)22-16-8-14-28(26,27)15-16)24-12-10-23(11-13-24)17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,20,21)(H,22,25).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide has a molecular weight of 407.54 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide is sourced from PubChem (CID 110961147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).