3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline

C20H22ClFN4S2 — CID 172569923

IUPAC3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline
SMILESCCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Cl)n2)c1F
InChIInChI=1S/C20H22ClFN4S2/c1-5-11-27-26-13-8-6-7-12(15(13)22)16-17(14-9-10-23-19(21)24-14)28-18(25-16)20(2,3)4/h6-10,26H,5,11H2,1-4H3
InChIKeySNMQWXVEHVMMJV-UHFFFAOYSA-N
MW437.01 g/mol
LogP6.83
Rot. Bonds6

About 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline

3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline (PubChem CID 172569923) has the molecular formula C20H22ClFN4S2 and a molecular weight of 437.01 g/mol. Its IUPAC name is 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline.

Molecular Properties

Compound Name3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline
PubChem CID172569923
Molecular FormulaC20H22ClFN4S2
Molecular Weight437.01 g/mol
Exact Mass436.10
IUPAC Name3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline
SMILESCCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Cl)n2)c1F
InChIInChI=1S/C20H22ClFN4S2/c1-5-11-27-26-13-8-6-7-12(15(13)22)16-17(14-9-10-23-19(21)24-14)28-18(25-16)20(2,3)4/h6-10,26H,5,11H2,1-4H3
InChIKeySNMQWXVEHVMMJV-UHFFFAOYSA-N
XLogP6.83
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.01
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
CID 126676365
2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid
CID 172570001
4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 139449562
4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine
CID 172570309
4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 172570458
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 70652006
2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone
CID 159139712
N-[3-[2-bromo-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570310
N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 88945337
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide
CID 88894585
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline
CID 176827224
4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 143891585

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline?
The IUPAC name of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline (CID 172569923) is 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline.
What is the SMILES notation for 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline?
The canonical SMILES for 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline is CCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Cl)n2)c1F.
What is the InChIKey of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline?
The InChIKey is SNMQWXVEHVMMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4S2/c1-5-11-27-26-13-8-6-7-12(15(13)22)16-17(14-9-10-23-19(21)24-14)28-18(25-16)20(2,3)4/h6-10,26H,5,11H2,1-4H3.
What are the key properties of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline?
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline has a molecular weight of 437.01 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline is sourced from PubChem (CID 172569923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).