N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine

C22H23ClF2N4S2 — CID 134602456

IUPACN-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
SMILESFc1ccc(CN2CCCCC2)cc1CNc1cc(F)c(SNc2cscn2)cc1Cl
InChIInChI=1S/C22H23ClF2N4S2/c23-17-9-21(31-28-22-13-30-14-27-22)19(25)10-20(17)26-11-16-8-15(4-5-18(16)24)12-29-6-2-1-3-7-29/h4-5,8-10,13-14,26,28H,1-3,6-7,11-12H2
InChIKeySWKYQSAHEKFRMB-UHFFFAOYSA-N
MW481.04 g/mol
LogP6.79
Rot. Bonds8

About N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine

N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine (PubChem CID 134602456) has the molecular formula C22H23ClF2N4S2 and a molecular weight of 481.04 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
PubChem CID134602456
Molecular FormulaC22H23ClF2N4S2
Molecular Weight481.04 g/mol
Exact Mass480.10
IUPAC NameN-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
SMILESFc1ccc(CN2CCCCC2)cc1CNc1cc(F)c(SNc2cscn2)cc1Cl
InChIInChI=1S/C22H23ClF2N4S2/c23-17-9-21(31-28-22-13-30-14-27-22)19(25)10-20(17)26-11-16-8-15(4-5-18(16)24)12-29-6-2-1-3-7-29/h4-5,8-10,13-14,26,28H,1-3,6-7,11-12H2
InChIKeySWKYQSAHEKFRMB-UHFFFAOYSA-N
XLogP6.79
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 56.79
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

4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 134601976
4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585454
N-[5-chloro-2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602275
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
N-[[6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-methyl-3-pyridinyl]sulfanyl]-1,3-thiazol-4-amine
CID 146430550
4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585540
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-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602540
[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid
CID 67217583
N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602131
4-[[(1S)-1-[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;formic acid
CID 134585936

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine?
The IUPAC name of N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine (CID 134602456) is N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine?
The canonical SMILES for N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine is Fc1ccc(CN2CCCCC2)cc1CNc1cc(F)c(SNc2cscn2)cc1Cl.
What is the InChIKey of N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine?
The InChIKey is SWKYQSAHEKFRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4S2/c23-17-9-21(31-28-22-13-30-14-27-22)19(25)10-20(17)26-11-16-8-15(4-5-18(16)24)12-29-6-2-1-3-7-29/h4-5,8-10,13-14,26,28H,1-3,6-7,11-12H2.
What are the key properties of N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine?
N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine has a molecular weight of 481.04 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine is sourced from PubChem (CID 134602456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).