N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine

C18H26ClF2N5S2 — CID 145336091

IUPACN'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine
SMILESCCCNCCNCCCCNc1cc(F)c(SNc2ncc(F)s2)cc1Cl
InChIInChI=1S/C18H26ClF2N5S2/c1-2-5-22-8-9-23-6-3-4-7-24-15-11-14(20)16(10-13(15)19)28-26-18-25-12-17(21)27-18/h10-12,22-24H,2-9H2,1H3,(H,25,26)
InChIKeyFYDVWDXHGMDONN-UHFFFAOYSA-N
MW450.02 g/mol
LogP4.98
Rot. Bonds14

About N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine

N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine (PubChem CID 145336091) has the molecular formula C18H26ClF2N5S2 and a molecular weight of 450.02 g/mol. Its IUPAC name is N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine
PubChem CID145336091
Molecular FormulaC18H26ClF2N5S2
Molecular Weight450.02 g/mol
Exact Mass449.13
IUPAC NameN'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine
SMILESCCCNCCNCCCCNc1cc(F)c(SNc2ncc(F)s2)cc1Cl
InChIInChI=1S/C18H26ClF2N5S2/c1-2-5-22-8-9-23-6-3-4-7-24-15-11-14(20)16(10-13(15)19)28-26-18-25-12-17(21)27-18/h10-12,22-24H,2-9H2,1H3,(H,25,26)
InChIKeyFYDVWDXHGMDONN-UHFFFAOYSA-N
XLogP4.98
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(butylamino)ethyl]-N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]butane-1,4-diamine
CID 129258463
N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine
CID 170092464
(3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol
CID 155072624
N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092240
(3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine
CID 129258073
5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258459
N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine
CID 134536330
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 145336079
N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092394
N-[5-chloro-2-fluoro-4-(methylamino)phenyl]sulfanyl-1,3-thiazol-2-amine
CID 134477064
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[4-[[(2S,4S)-4-hydroxypyrrolidin-2-yl]methylamino]butylamino]benzenesulfonamide
CID 129243452
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(propan-2-ylamino)hexylamino]benzenesulfonamide
CID 130454876

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine?
The IUPAC name of N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine (CID 145336091) is N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine?
The canonical SMILES for N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine is CCCNCCNCCCCNc1cc(F)c(SNc2ncc(F)s2)cc1Cl.
What is the InChIKey of N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine?
The InChIKey is FYDVWDXHGMDONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClF2N5S2/c1-2-5-22-8-9-23-6-3-4-7-24-15-11-14(20)16(10-13(15)19)28-26-18-25-12-17(21)27-18/h10-12,22-24H,2-9H2,1H3,(H,25,26).
What are the key properties of N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine?
N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine has a molecular weight of 450.02 g/mol, XLogP of 4.98, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-[2-(propylamino)ethyl]butane-1,4-diamine is sourced from PubChem (CID 145336091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).