N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

C22H23ClFN5O4S2 — CID 150058228

IUPACN-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC(C)(C)c3nc(NS(=O)(=O)C4CC4)sc3Cl)c(F)c2)n1
InChIInChI=1S/C22H23ClFN5O4S2/c1-4-33-17-11-25-10-16(26-17)12-5-8-14(15(24)9-12)20(30)28-22(2,3)18-19(23)34-21(27-18)29-35(31,32)13-6-7-13/h5,8-11,13H,4,6-7H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyDMTGWTKMWMCKDA-UHFFFAOYSA-N
MW540.04 g/mol
LogP4.36
Rot. Bonds9

About N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (PubChem CID 150058228) has the molecular formula C22H23ClFN5O4S2 and a molecular weight of 540.04 g/mol. Its IUPAC name is N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
PubChem CID150058228
Molecular FormulaC22H23ClFN5O4S2
Molecular Weight540.04 g/mol
Exact Mass539.09
IUPAC NameN-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC(C)(C)c3nc(NS(=O)(=O)C4CC4)sc3Cl)c(F)c2)n1
InChIInChI=1S/C22H23ClFN5O4S2/c1-4-33-17-11-25-10-16(26-17)12-5-8-14(15(24)9-12)20(30)28-22(2,3)18-19(23)34-21(27-18)29-35(31,32)13-6-7-13/h5,8-11,13H,4,6-7H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyDMTGWTKMWMCKDA-UHFFFAOYSA-N
XLogP4.36
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The IUPAC name of N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (CID 150058228) is N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.
What is the SMILES notation for N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The canonical SMILES for N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is CCOc1cncc(-c2ccc(C(=O)NC(C)(C)c3nc(NS(=O)(=O)C4CC4)sc3Cl)c(F)c2)n1.
What is the InChIKey of N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The InChIKey is DMTGWTKMWMCKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O4S2/c1-4-33-17-11-25-10-16(26-17)12-5-8-14(15(24)9-12)20(30)28-22(2,3)18-19(23)34-21(27-18)29-35(31,32)13-6-7-13/h5,8-11,13H,4,6-7H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide has a molecular weight of 540.04 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-chloro-2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propan-2-yl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 150058228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).