1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide

C22H27N5O3S — CID 10114218

IUPAC1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(N2CCCCC2C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1
InChIInChI=1S/C22H27N5O3S/c23-21(24)16-5-3-6-19(15-16)26-12-2-1-7-20(26)22(28)25-17-8-10-18(11-9-17)27-13-4-14-31(27,29)30/h3,5-6,8-11,15,20H,1-2,4,7,12-14H2,(H3,23,24)(H,25,28)
InChIKeyLDXSBGMJBWDWIT-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.51
Rot. Bonds5

About 1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide

1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide (PubChem CID 10114218) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide
PubChem CID10114218
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(N2CCCCC2C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1
InChIInChI=1S/C22H27N5O3S/c23-21(24)16-5-3-6-19(15-16)26-12-2-1-7-20(26)22(28)25-17-8-10-18(11-9-17)27-13-4-14-31(27,29)30/h3,5-6,8-11,15,20H,1-2,4,7,12-14H2,(H3,23,24)(H,25,28)
InChIKeyLDXSBGMJBWDWIT-UHFFFAOYSA-N
XLogP2.51
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.51
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

(2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid
CID 86675973
1-(3-carbamimidoylphenyl)-N-(4-phenyl-3-sulfamoylphenyl)piperidine-2-carboxamide
CID 10205895
3-(2-formylpiperidin-1-yl)benzenecarboximidamide
CID 142030266
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-3-carboxamide
CID 119276641
4-benzamido-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 55535899
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
3-(1,1-dioxothiazinan-2-yl)-N-(4-fluorophenyl)benzamide
CID 7686047
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
N-(4-aminocyclohexyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 119478135
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276622
N-cyclopentyl-N'-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide
CID 7627719
(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 42486342

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide (CID 10114218) is 1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide is [H]/N=C(\N)c1cccc(N2CCCCC2C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide?
The InChIKey is LDXSBGMJBWDWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c23-21(24)16-5-3-6-19(15-16)26-12-2-1-7-20(26)22(28)25-17-8-10-18(11-9-17)27-13-4-14-31(27,29)30/h3,5-6,8-11,15,20H,1-2,4,7,12-14H2,(H3,23,24)(H,25,28).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide?
1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 10114218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).