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

C19H27ClFN5S2 — CID 170092394

IUPACN-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
SMILESFc1cc(NCCCCN[C@H]2CCCCNC2)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C19H27ClFN5S2/c20-15-11-18(28-26-19-25-9-10-27-19)16(21)12-17(15)24-8-4-3-7-23-14-5-1-2-6-22-13-14/h9-12,14,22-24H,1-8,13H2,(H,25,26)/t14-/m0/s1
InChIKeySWIVVLCGGRUHGT-AWEZNQCLSA-N
MW444.05 g/mol
LogP4.98
Rot. Bonds10

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

N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine (PubChem CID 170092394) has the molecular formula C19H27ClFN5S2 and a molecular weight of 444.05 g/mol. Its IUPAC name is N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
PubChem CID170092394
Molecular FormulaC19H27ClFN5S2
Molecular Weight444.05 g/mol
Exact Mass443.14
IUPAC NameN-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
SMILESFc1cc(NCCCCN[C@H]2CCCCNC2)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C19H27ClFN5S2/c20-15-11-18(28-26-19-25-9-10-27-19)16(21)12-17(15)24-8-4-3-7-23-14-5-1-2-6-22-13-14/h9-12,14,22-24H,1-8,13H2,(H,25,26)/t14-/m0/s1
InChIKeySWIVVLCGGRUHGT-AWEZNQCLSA-N
XLogP4.98
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.05
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-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine
CID 134536330
5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
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-(1,3-thiazol-2-yl)benzenesulfinamide
CID 129257903
N-[5-chloro-2-fluoro-4-(methylamino)phenyl]sulfanyl-1,3-thiazol-2-amine
CID 134477064
N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 166786014
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602204
5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 155072684
N-[5-chloro-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)amino]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine;N-methylmethanamine
CID 142330331
5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523234
(3R)-3-[[4-[2-chloro-5-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)amino]sulfanylanilino]butylamino]methyl]pyrrolidin-3-ol
CID 155072624

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine?
The IUPAC name of N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine (CID 170092394) is N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine.
What is the SMILES notation for N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine?
The canonical SMILES for N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine is Fc1cc(NCCCCN[C@H]2CCCCNC2)c(Cl)cc1SNc1nccs1.
What is the InChIKey of N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine?
The InChIKey is SWIVVLCGGRUHGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27ClFN5S2/c20-15-11-18(28-26-19-25-9-10-27-19)16(21)12-17(15)24-8-4-3-7-23-14-5-1-2-6-22-13-14/h9-12,14,22-24H,1-8,13H2,(H,25,26)/t14-/m0/s1.
What are the key properties of N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine?
N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine has a molecular weight of 444.05 g/mol, XLogP of 4.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine is sourced from PubChem (CID 170092394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).