N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C20H20FN5O2S2 — CID 163271479

IUPACN-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)NCc3cc(F)cc(NSC4CC4)c3)s2)n1
InChIInChI=1S/C20H20FN5O2S2/c1-2-28-18-11-22-9-16(25-18)17-10-24-20(29-17)19(27)23-8-12-5-13(21)7-14(6-12)26-30-15-3-4-15/h5-7,9-11,15,26H,2-4,8H2,1H3,(H,23,27)
InChIKeyVIUNULRRCXIYOS-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.29
Rot. Bonds9

About N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 163271479) has the molecular formula C20H20FN5O2S2 and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID163271479
Molecular FormulaC20H20FN5O2S2
Molecular Weight445.55 g/mol
Exact Mass445.10
IUPAC NameN-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)NCc3cc(F)cc(NSC4CC4)c3)s2)n1
InChIInChI=1S/C20H20FN5O2S2/c1-2-28-18-11-22-9-16(25-18)17-10-24-20(29-17)19(27)23-8-12-5-13(21)7-14(6-12)26-30-15-3-4-15/h5-7,9-11,15,26H,2-4,8H2,1H3,(H,23,27)
InChIKeyVIUNULRRCXIYOS-UHFFFAOYSA-N
XLogP4.29
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 163271479) is N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)NCc3cc(F)cc(NSC4CC4)c3)s2)n1.
What is the InChIKey of N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is VIUNULRRCXIYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S2/c1-2-28-18-11-22-9-16(25-18)17-10-24-20(29-17)19(27)23-8-12-5-13(21)7-14(6-12)26-30-15-3-4-15/h5-7,9-11,15,26H,2-4,8H2,1H3,(H,23,27).
What are the key properties of N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylsulfanylamino)-5-fluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 163271479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).