N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide

C18H18N6O3S — CID 123750989

IUPACN'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide
SMILESN/C(=N\C1CCN(c2nccc(C=C3SC(=O)NC3=O)n2)CC1)c1ccco1
InChIInChI=1S/C18H18N6O3S/c19-15(13-2-1-9-27-13)21-11-4-7-24(8-5-11)17-20-6-3-12(22-17)10-14-16(25)23-18(26)28-14/h1-3,6,9-11H,4-5,7-8H2,(H2,19,21)(H,23,25,26)
InChIKeyISADVWYTAMACMI-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.77
Rot. Bonds4

About N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide

N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide (PubChem CID 123750989) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide.

Molecular Properties

Compound NameN'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide
PubChem CID123750989
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC NameN'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide
SMILESN/C(=N\C1CCN(c2nccc(C=C3SC(=O)NC3=O)n2)CC1)c1ccco1
InChIInChI=1S/C18H18N6O3S/c19-15(13-2-1-9-27-13)21-11-4-7-24(8-5-11)17-20-6-3-12(22-17)10-14-16(25)23-18(26)28-14/h1-3,6,9-11H,4-5,7-8H2,(H2,19,21)(H,23,25,26)
InChIKeyISADVWYTAMACMI-UHFFFAOYSA-N
XLogP1.77
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide?
The IUPAC name of N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide (CID 123750989) is N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide.
What is the SMILES notation for N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide?
The canonical SMILES for N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide is N/C(=N\C1CCN(c2nccc(C=C3SC(=O)NC3=O)n2)CC1)c1ccco1.
What is the InChIKey of N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide?
The InChIKey is ISADVWYTAMACMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c19-15(13-2-1-9-27-13)21-11-4-7-24(8-5-11)17-20-6-3-12(22-17)10-14-16(25)23-18(26)28-14/h1-3,6,9-11H,4-5,7-8H2,(H2,19,21)(H,23,25,26).
What are the key properties of N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide?
N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide has a molecular weight of 398.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide is sourced from PubChem (CID 123750989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).