N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine

C20H22FN5S2 — CID 129136298

IUPACN-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine
SMILESCN[C@@H]1CCN(c2cc(F)ccc2Nc2ccc(SNc3cscn3)cc2)C1
InChIInChI=1S/C20H22FN5S2/c1-22-16-8-9-26(11-16)19-10-14(21)2-7-18(19)24-15-3-5-17(6-4-15)28-25-20-12-27-13-23-20/h2-7,10,12-13,16,22,24-25H,8-9,11H2,1H3/t16-/m1/s1
InChIKeyLCRVJEBQXPDDPT-MRXNPFEDSA-N
MW415.56 g/mol
LogP4.94
Rot. Bonds7

About N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine

N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine (PubChem CID 129136298) has the molecular formula C20H22FN5S2 and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine.

Molecular Properties

Compound NameN-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine
PubChem CID129136298
Molecular FormulaC20H22FN5S2
Molecular Weight415.56 g/mol
Exact Mass415.13
IUPAC NameN-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine
SMILESCN[C@@H]1CCN(c2cc(F)ccc2Nc2ccc(SNc3cscn3)cc2)C1
InChIInChI=1S/C20H22FN5S2/c1-22-16-8-9-26(11-16)19-10-14(21)2-7-18(19)24-15-3-5-17(6-4-15)28-25-20-12-27-13-23-20/h2-7,10,12-13,16,22,24-25H,8-9,11H2,1H3/t16-/m1/s1
InChIKeyLCRVJEBQXPDDPT-MRXNPFEDSA-N
XLogP4.94
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325244
3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325235
5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135213
3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136246
N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide
CID 155016857
1-[3-[2-[2-chloro-4-(1,3-thiazol-4-ylamino)sulfanylanilino]-5-methylphenyl]imidazolidin-1-yl]ethanone
CID 155016649
5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
CID 135325379
5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 160829238
1-(2-bromo-4-fluorophenyl)-N-methylpiperidin-4-amine
CID 60861637
3-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 148875189
N-methyl-1-(2,3,5-trifluorophenyl)piperidin-4-amine
CID 55119359
N-[(4-fluorophenyl)methyl]-4-[3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine
CID 75048000

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine?
The IUPAC name of N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine (CID 129136298) is N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine.
What is the SMILES notation for N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine?
The canonical SMILES for N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine is CN[C@@H]1CCN(c2cc(F)ccc2Nc2ccc(SNc3cscn3)cc2)C1.
What is the InChIKey of N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine?
The InChIKey is LCRVJEBQXPDDPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22FN5S2/c1-22-16-8-9-26(11-16)19-10-14(21)2-7-18(19)24-15-3-5-17(6-4-15)28-25-20-12-27-13-23-20/h2-7,10,12-13,16,22,24-25H,8-9,11H2,1H3/t16-/m1/s1.
What are the key properties of N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine?
N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine has a molecular weight of 415.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-fluoro-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]anilino]phenyl]sulfanyl-1,3-thiazol-4-amine is sourced from PubChem (CID 129136298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).