N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine

C16H19ClF2N4S2 — CID 177005647

IUPACN-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine
SMILESCN(C)C1(C)CCN(c2cc(F)c(SNc3nccs3)c(F)c2Cl)C1
InChIInChI=1S/C16H19ClF2N4S2/c1-16(22(2)3)4-6-23(9-16)11-8-10(18)14(13(19)12(11)17)25-21-15-20-5-7-24-15/h5,7-8H,4,6,9H2,1-3H3,(H,20,21)
InChIKeyZCIBQEFLMUAABO-UHFFFAOYSA-N
MW404.94 g/mol
LogP4.72
Rot. Bonds5

About N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine

N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine (PubChem CID 177005647) has the molecular formula C16H19ClF2N4S2 and a molecular weight of 404.94 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine
PubChem CID177005647
Molecular FormulaC16H19ClF2N4S2
Molecular Weight404.94 g/mol
Exact Mass404.07
IUPAC NameN-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine
SMILESCN(C)C1(C)CCN(c2cc(F)c(SNc3nccs3)c(F)c2Cl)C1
InChIInChI=1S/C16H19ClF2N4S2/c1-16(22(2)3)4-6-23(9-16)11-8-10(18)14(13(19)12(11)17)25-21-15-20-5-7-24-15/h5,7-8H,4,6,9H2,1-3H3,(H,20,21)
InChIKeyZCIBQEFLMUAABO-UHFFFAOYSA-N
XLogP4.72
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
CID 177006139
3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 177006581
N-[5-chloro-2-fluoro-4-(methylamino)phenyl]sulfanyl-1,3-thiazol-2-amine
CID 134477064
N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine
CID 177006374
3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 177005557
N-[(1-methylcyclopropyl)methyl]-1,3-thiazol-2-amine
CID 107143585
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine
CID 112731160
3-chloro-4-[(3S)-3-[[ethyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 177006378
4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 177005564
N-[5-chloro-4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602007
N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602301
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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The IUPAC name of N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine (CID 177005647) is N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine is CN(C)C1(C)CCN(c2cc(F)c(SNc3nccs3)c(F)c2Cl)C1.
What is the InChIKey of N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The InChIKey is ZCIBQEFLMUAABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N4S2/c1-16(22(2)3)4-6-23(9-16)11-8-10(18)14(13(19)12(11)17)25-21-15-20-5-7-24-15/h5,7-8H,4,6,9H2,1-3H3,(H,20,21).
What are the key properties of N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine?
N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine has a molecular weight of 404.94 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-2-amine is sourced from PubChem (CID 177005647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).