N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine

C20H29ClFN5S2 — CID 134536330

IUPACN'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine
SMILESFc1cc(NCCCCCNCC2CCCNC2)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C20H29ClFN5S2/c21-16-11-19(29-27-20-26-9-10-28-20)17(22)12-18(16)25-8-3-1-2-6-23-13-15-5-4-7-24-14-15/h9-12,15,23-25H,1-8,13-14H2,(H,26,27)
InChIKeyAHVXOJOYVJGWKB-UHFFFAOYSA-N
MW458.07 g/mol
LogP5.23
Rot. Bonds12

About N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine

N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine (PubChem CID 134536330) has the molecular formula C20H29ClFN5S2 and a molecular weight of 458.07 g/mol. Its IUPAC name is N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine
PubChem CID134536330
Molecular FormulaC20H29ClFN5S2
Molecular Weight458.07 g/mol
Exact Mass457.15
IUPAC NameN'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine
SMILESFc1cc(NCCCCCNCC2CCCNC2)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C20H29ClFN5S2/c21-16-11-19(29-27-20-26-9-10-28-20)17(22)12-18(16)25-8-3-1-2-6-23-13-15-5-4-7-24-14-15/h9-12,15,23-25H,1-8,13-14H2,(H,26,27)
InChIKeyAHVXOJOYVJGWKB-UHFFFAOYSA-N
XLogP5.23
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.07
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine?
The IUPAC name of N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine (CID 134536330) is N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine.
What is the SMILES notation for N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine?
The canonical SMILES for N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine is Fc1cc(NCCCCCNCC2CCCNC2)c(Cl)cc1SNc1nccs1.
What is the InChIKey of N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine?
The InChIKey is AHVXOJOYVJGWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN5S2/c21-16-11-19(29-27-20-26-9-10-28-20)17(22)12-18(16)25-8-3-1-2-6-23-13-15-5-4-7-24-14-15/h9-12,15,23-25H,1-8,13-14H2,(H,26,27).
What are the key properties of N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine?
N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine has a molecular weight of 458.07 g/mol, XLogP of 5.23, 12 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-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine is sourced from PubChem (CID 134536330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).