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

C20H19F2N5O2S2 — CID 163271406

IUPACN-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)NCc3cc(NSC4CC4)cc(F)c3F)s2)n1
InChIInChI=1S/C20H19F2N5O2S2/c1-2-29-17-10-23-8-15(26-17)16-9-25-20(30-16)19(28)24-7-11-5-12(6-14(21)18(11)22)27-31-13-3-4-13/h5-6,8-10,13,27H,2-4,7H2,1H3,(H,24,28)
InChIKeyVRAVPTPOJOHBKH-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.43
Rot. Bonds9

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

N-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 163271406) has the molecular formula C20H19F2N5O2S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID163271406
Molecular FormulaC20H19F2N5O2S2
Molecular Weight463.54 g/mol
Exact Mass463.09
IUPAC NameN-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)NCc3cc(NSC4CC4)cc(F)c3F)s2)n1
InChIInChI=1S/C20H19F2N5O2S2/c1-2-29-17-10-23-8-15(26-17)16-9-25-20(30-16)19(28)24-7-11-5-12(6-14(21)18(11)22)27-31-13-3-4-13/h5-6,8-10,13,27H,2-4,7H2,1H3,(H,24,28)
InChIKeyVRAVPTPOJOHBKH-UHFFFAOYSA-N
XLogP4.43
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.43
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-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 163271406) is N-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)NCc3cc(NSC4CC4)cc(F)c3F)s2)n1.
What is the InChIKey of N-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is VRAVPTPOJOHBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2S2/c1-2-29-17-10-23-8-15(26-17)16-9-25-20(30-16)19(28)24-7-11-5-12(6-14(21)18(11)22)27-31-13-3-4-13/h5-6,8-10,13,27H,2-4,7H2,1H3,(H,24,28).
What are the key properties of N-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclopropylsulfanylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 163271406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).