N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine

C23H24F2N4S2 — CID 134602540

IUPACN-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine
SMILESFc1cc(NCc2c(CN3CCC3)cccc2C2CC2)cc(F)c1SNc1cscn1
InChIInChI=1S/C23H24F2N4S2/c24-20-9-17(10-21(25)23(20)31-28-22-13-30-14-27-22)26-11-19-16(12-29-7-2-8-29)3-1-4-18(19)15-5-6-15/h1,3-4,9-10,13-15,26,28H,2,5-8,11-12H2
InChIKeyJBMHBHIDIKLQDE-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.24
Rot. Bonds9

About N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine

N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine (PubChem CID 134602540) has the molecular formula C23H24F2N4S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine.

Molecular Properties

Compound NameN-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine
PubChem CID134602540
Molecular FormulaC23H24F2N4S2
Molecular Weight458.60 g/mol
Exact Mass458.14
IUPAC NameN-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine
SMILESFc1cc(NCc2c(CN3CCC3)cccc2C2CC2)cc(F)c1SNc1cscn1
InChIInChI=1S/C23H24F2N4S2/c24-20-9-17(10-21(25)23(20)31-28-22-13-30-14-27-22)26-11-19-16(12-29-7-2-8-29)3-1-4-18(19)15-5-6-15/h1,3-4,9-10,13-15,26,28H,2,5-8,11-12H2
InChIKeyJBMHBHIDIKLQDE-UHFFFAOYSA-N
XLogP6.24
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine
CID 134601919
4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 134602259
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
N-[[6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-methyl-3-pyridinyl]sulfanyl]-1,3-thiazol-4-amine
CID 146430550
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585192
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
2,6-difluoro-4-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585332
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 153374945
4-[[2-(2-azabicyclo[2.1.1]hex-3-en-2-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155061407
5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134602616
N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602456

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine?
The IUPAC name of N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine (CID 134602540) is N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine.
What is the SMILES notation for N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine?
The canonical SMILES for N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine is Fc1cc(NCc2c(CN3CCC3)cccc2C2CC2)cc(F)c1SNc1cscn1.
What is the InChIKey of N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine?
The InChIKey is JBMHBHIDIKLQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4S2/c24-20-9-17(10-21(25)23(20)31-28-22-13-30-14-27-22)26-11-19-16(12-29-7-2-8-29)3-1-4-18(19)15-5-6-15/h1,3-4,9-10,13-15,26,28H,2,5-8,11-12H2.
What are the key properties of N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine?
N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine has a molecular weight of 458.60 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine is sourced from PubChem (CID 134602540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).