1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine

C23H30N6O2S — CID 129058960

IUPAC1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine
SMILESC=N/C(=N\C1CCC(CNCCc2ccccn2)CC1)NC(=C\C)/C=C1\SC(=O)NC1=O
InChIInChI=1S/C23H30N6O2S/c1-3-17(14-20-21(30)29-23(31)32-20)27-22(24-2)28-19-9-7-16(8-10-19)15-25-13-11-18-6-4-5-12-26-18/h3-6,12,14,16,19,25H,2,7-11,13,15H2,1H3,(H,27,28)(H,29,30,31)/b17-3-,20-14-
InChIKeyATPCARYONLUOIQ-OCTAUCGVSA-N
MW454.60 g/mol
LogP3.19
Rot. Bonds8

About 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine

1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine (PubChem CID 129058960) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine.

Molecular Properties

Compound Name1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine
PubChem CID129058960
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine
SMILESC=N/C(=N\C1CCC(CNCCc2ccccn2)CC1)NC(=C\C)/C=C1\SC(=O)NC1=O
InChIInChI=1S/C23H30N6O2S/c1-3-17(14-20-21(30)29-23(31)32-20)27-22(24-2)28-19-9-7-16(8-10-19)15-25-13-11-18-6-4-5-12-26-18/h3-6,12,14,16,19,25H,2,7-11,13,15H2,1H3,(H,27,28)(H,29,30,31)/b17-3-,20-14-
InChIKeyATPCARYONLUOIQ-OCTAUCGVSA-N
XLogP3.19
TPSA107.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine with MolForge

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Related Compounds

5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123563607
(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
(Z)-2-(methylideneamino)-N-(2-pyridin-2-ylethyl)but-2-enamide
CID 174254808
N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine
CID 54914636
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-pyridin-2-ylethanamine
CID 103276011
1-cyclopentyl-3-(2-pyridin-2-ylethylamino)propan-2-ol
CID 103157099
1-(cyclopropylmethoxy)-3-(2-pyridin-2-ylethylamino)propan-2-ol
CID 60635323
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-pyridin-2-ylethanamine
CID 116521121
N-(cyclopentylmethyl)-N'-methyl-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 62573237
5-[[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71433938
3-ethenylimino-N-(2-pyridin-2-ylethyl)pent-4-en-1-amine
CID 144713805

Frequently Asked Questions

What is the IUPAC name of 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine?
The IUPAC name of 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine (CID 129058960) is 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine.
What is the SMILES notation for 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine?
The canonical SMILES for 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine is C=N/C(=N\C1CCC(CNCCc2ccccn2)CC1)NC(=C\C)/C=C1\SC(=O)NC1=O.
What is the InChIKey of 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine?
The InChIKey is ATPCARYONLUOIQ-OCTAUCGVSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-3-17(14-20-21(30)29-23(31)32-20)27-22(24-2)28-19-9-7-16(8-10-19)15-25-13-11-18-6-4-5-12-26-18/h3-6,12,14,16,19,25H,2,7-11,13,15H2,1H3,(H,27,28)(H,29,30,31)/b17-3-,20-14-.
What are the key properties of 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine?
1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine has a molecular weight of 454.60 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine is sourced from PubChem (CID 129058960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).