4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol

C20H35N5O5S — CID 145139213

IUPAC4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol
SMILESCC.CCCO.N/C=C\N(N)c1ccc(C(=O)NCC(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C15H21N5O4S.C3H8O.C2H6/c16-5-6-20(17)13-3-1-12(2-4-13)15(22)18-11-14(21)19-7-9-25(23,24)10-8-19;1-2-3-4;1-2/h1-6H,7-11,16-17H2,(H,18,22);4H,2-3H2,1H3;1-2H3/b6-5-;;
InChIKeyOSJZRTCMEGATMH-XNOMRPDFSA-N
MW457.60 g/mol
LogP0.20
Rot. Bonds6

About 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol

4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol (PubChem CID 145139213) has the molecular formula C20H35N5O5S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol.

Molecular Properties

Compound Name4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol
PubChem CID145139213
Molecular FormulaC20H35N5O5S
Molecular Weight457.60 g/mol
Exact Mass457.24
IUPAC Name4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol
SMILESCC.CCCO.N/C=C\N(N)c1ccc(C(=O)NCC(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C15H21N5O4S.C3H8O.C2H6/c16-5-6-20(17)13-3-1-12(2-4-13)15(22)18-11-14(21)19-7-9-25(23,24)10-8-19;1-2-3-4;1-2/h1-6H,7-11,16-17H2,(H,18,22);4H,2-3H2,1H3;1-2H3/b6-5-;;
InChIKeyOSJZRTCMEGATMH-XNOMRPDFSA-N
XLogP0.20
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]benzamide
CID 145139086
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane
CID 145139063
4-[amino-[(Z)-2-aminoethenyl]amino]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;1-cyclopropyl-4-methylbenzene;ethane;propan-1-amine
CID 145139202
1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine
CID 145139175
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[3-amino-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzamide
CID 145139195
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzamide
CID 145307952
4-[amino-[(Z)-2-aminoethenyl]amino]benzoic acid
CID 145139232
4-(aminomethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 119277149
N-[2-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-ethoxybenzamide
CID 56544711
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 112991929
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-tert-butylbenzamide
CID 34839400
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-fluorobenzamide
CID 112991677

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol?
The IUPAC name of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol (CID 145139213) is 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol.
What is the SMILES notation for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol?
The canonical SMILES for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol is CC.CCCO.N/C=C\N(N)c1ccc(C(=O)NCC(=O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol?
The InChIKey is OSJZRTCMEGATMH-XNOMRPDFSA-N. The full InChI is InChI=1S/C15H21N5O4S.C3H8O.C2H6/c16-5-6-20(17)13-3-1-12(2-4-13)15(22)18-11-14(21)19-7-9-25(23,24)10-8-19;1-2-3-4;1-2/h1-6H,7-11,16-17H2,(H,18,22);4H,2-3H2,1H3;1-2H3/b6-5-;;.
What are the key properties of 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol?
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol has a molecular weight of 457.60 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol is sourced from PubChem (CID 145139213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).