N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide

C25H34N6O2S — CID 143304180

IUPACN'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide
SMILESCS(=O)NCCCCN(N)/N=C(\N)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H34N6O2S/c1-34(32)29-14-4-5-17-31(27)30-24(26)20-10-8-19(9-11-20)22-18-25(12-15-28-16-13-25)33-23-7-3-2-6-21(22)23/h2-3,6-11,18,28-29H,4-5,12-17,27H2,1H3,(H2,26,30)
InChIKeyXJWWBMMZNRWFQU-UHFFFAOYSA-N
MW482.65 g/mol
LogP2.09
Rot. Bonds9

About N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide

N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide (PubChem CID 143304180) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide
PubChem CID143304180
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC NameN'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide
SMILESCS(=O)NCCCCN(N)/N=C(\N)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIInChI=1S/C25H34N6O2S/c1-34(32)29-14-4-5-17-31(27)30-24(26)20-10-8-19(9-11-20)22-18-25(12-15-28-16-13-25)33-23-7-3-2-6-21(22)23/h2-3,6-11,18,28-29H,4-5,12-17,27H2,1H3,(H2,26,30)
InChIKeyXJWWBMMZNRWFQU-UHFFFAOYSA-N
XLogP2.09
TPSA118.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-[amino-[(Z)-[amino-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)methylidene]amino]amino]hexyl]acetamide
CID 143304267
N,N'-diamino-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide
CID 143029921
2-methyl-N-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)propanamide
CID 59674350
ethane;N-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)propane-2-sulfinamide
CID 143642659
4-spiro[chromene-2,4'-piperidine]-4-ylphenol
CID 25129433
S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine
CID 143029851
ethane;4-[4-(2H-tetrazol-5-yl)phenyl]spiro[chromene-2,4'-piperidine]
CID 143304248
(4-methylpiperazin-1-yl)-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)methanimine
CID 143642783
ethyl 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoate
CID 59674640
methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate
CID 59674678
2-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]ethanamine
CID 11955546
4-[4-[2-(8-iodooctyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]
CID 143642670

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide?
The IUPAC name of N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide (CID 143304180) is N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide.
What is the SMILES notation for N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide?
The canonical SMILES for N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide is CS(=O)NCCCCN(N)/N=C(\N)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1.
What is the InChIKey of N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide?
The InChIKey is XJWWBMMZNRWFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-34(32)29-14-4-5-17-31(27)30-24(26)20-10-8-19(9-11-20)22-18-25(12-15-28-16-13-25)33-23-7-3-2-6-21(22)23/h2-3,6-11,18,28-29H,4-5,12-17,27H2,1H3,(H2,26,30).
What are the key properties of N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide?
N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide has a molecular weight of 482.65 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[4-(methanesulfinamido)butyl]amino]-4-spiro[chromene-2,4'-piperidine]-4-ylbenzenecarboximidamide is sourced from PubChem (CID 143304180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).