N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine

C16H23ClFN5S2 — CID 170092240

IUPACN-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
SMILESC[C@H](N)CNCCCCNc1cc(F)c(SNc2nccs2)cc1Cl
InChIInChI=1S/C16H23ClFN5S2/c1-11(19)10-20-4-2-3-5-21-14-9-13(18)15(8-12(14)17)25-23-16-22-6-7-24-16/h6-9,11,20-21H,2-5,10,19H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyVEIINOGRDMNPSM-NSHDSACASA-N
MW403.98 g/mol
LogP4.18
Rot. Bonds11

About N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine

N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine (PubChem CID 170092240) has the molecular formula C16H23ClFN5S2 and a molecular weight of 403.98 g/mol. Its IUPAC name is N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
PubChem CID170092240
Molecular FormulaC16H23ClFN5S2
Molecular Weight403.98 g/mol
Exact Mass403.11
IUPAC NameN-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
SMILESC[C@H](N)CNCCCCNc1cc(F)c(SNc2nccs2)cc1Cl
InChIInChI=1S/C16H23ClFN5S2/c1-11(19)10-20-4-2-3-5-21-14-9-13(18)15(8-12(14)17)25-23-16-22-6-7-24-16/h6-9,11,20-21H,2-5,10,19H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyVEIINOGRDMNPSM-NSHDSACASA-N
XLogP4.18
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.18
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

4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
N-[5-chloro-2-fluoro-4-(methylamino)phenyl]sulfanyl-1,3-thiazol-2-amine
CID 134477064
N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine
CID 134536330
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-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092394
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-(propylamino)ethyl]butane-1,4-diamine
CID 145336091
N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 166786014
N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602204
4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 145336069
N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine
CID 146493182
4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 162073504

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine?
The IUPAC name of N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine (CID 170092240) is N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine.
What is the SMILES notation for N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine?
The canonical SMILES for N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine is C[C@H](N)CNCCCCNc1cc(F)c(SNc2nccs2)cc1Cl.
What is the InChIKey of N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine?
The InChIKey is VEIINOGRDMNPSM-NSHDSACASA-N. The full InChI is InChI=1S/C16H23ClFN5S2/c1-11(19)10-20-4-2-3-5-21-14-9-13(18)15(8-12(14)17)25-23-16-22-6-7-24-16/h6-9,11,20-21H,2-5,10,19H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine?
N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine has a molecular weight of 403.98 g/mol, XLogP of 4.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine is sourced from PubChem (CID 170092240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).