(3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine

C18H26ClF2N5OS2 — CID 129258073

IUPAC(3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine
SMILESC[C@@H](N)CCNCCCCNc1cc(F)c(S(=O)CNc2ncc(F)s2)cc1Cl
InChIInChI=1S/C18H26ClF2N5OS2/c1-12(22)4-7-23-5-2-3-6-24-15-9-14(20)16(8-13(15)19)29(27)11-26-18-25-10-17(21)28-18/h8-10,12,23-24H,2-7,11,22H2,1H3,(H,25,26)/t12-,29?/m1/s1
InChIKeyAKKKJCNBOFVSFI-ICTCQJIBSA-N
MW466.02 g/mol
LogP3.77
Rot. Bonds13

About (3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine

(3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine (PubChem CID 129258073) has the molecular formula C18H26ClF2N5OS2 and a molecular weight of 466.02 g/mol. Its IUPAC name is (3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine.

Molecular Properties

Compound Name(3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine
PubChem CID129258073
Molecular FormulaC18H26ClF2N5OS2
Molecular Weight466.02 g/mol
Exact Mass465.12
IUPAC Name(3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine
SMILESC[C@@H](N)CCNCCCCNc1cc(F)c(S(=O)CNc2ncc(F)s2)cc1Cl
InChIInChI=1S/C18H26ClF2N5OS2/c1-12(22)4-7-23-5-2-3-6-24-15-9-14(20)16(8-13(15)19)29(27)11-26-18-25-10-17(21)28-18/h8-10,12,23-24H,2-7,11,22H2,1H3,(H,25,26)/t12-,29?/m1/s1
InChIKeyAKKKJCNBOFVSFI-ICTCQJIBSA-N
XLogP3.77
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.02
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine with MolForge

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Related Compounds

N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine
CID 129258181
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
N'-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylphenyl]-N-(2-methylpropyl)butane-1,4-diamine
CID 170092464
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
4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 145336069
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092240
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 145336079
(3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol
CID 155072624
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
4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 129243488
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 (3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine?
The IUPAC name of (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) is (3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine.
What is the SMILES notation for (3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine?
The canonical SMILES for (3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine is C[C@@H](N)CCNCCCCNc1cc(F)c(S(=O)CNc2ncc(F)s2)cc1Cl.
What is the InChIKey of (3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine?
The InChIKey is AKKKJCNBOFVSFI-ICTCQJIBSA-N. The full InChI is InChI=1S/C18H26ClF2N5OS2/c1-12(22)4-7-23-5-2-3-6-24-15-9-14(20)16(8-13(15)19)29(27)11-26-18-25-10-17(21)28-18/h8-10,12,23-24H,2-7,11,22H2,1H3,(H,25,26)/t12-,29?/m1/s1.
What are the key properties of (3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine?
(3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine has a molecular weight of 466.02 g/mol, XLogP of 3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine is sourced from PubChem (CID 129258073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).