N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C23H23F3N4O5S2 — CID 122681500

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(C(F)(F)F)nc3)ccc2s1
InChIInChI=1S/C23H23F3N4O5S2/c1-35-8-9-37(33,34)20(21(32)28-12-19(31)29-15-4-5-15)22-30-16-10-13(2-6-17(16)36-22)14-3-7-18(27-11-14)23(24,25)26/h2-3,6-7,10-11,15,20H,4-5,8-9,12H2,1H3,(H,28,32)(H,29,31)
InChIKeySNLGKYZVXJEABB-UHFFFAOYSA-N
MW556.59 g/mol
LogP2.87
Rot. Bonds10

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122681500) has the molecular formula C23H23F3N4O5S2 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID122681500
Molecular FormulaC23H23F3N4O5S2
Molecular Weight556.59 g/mol
Exact Mass556.11
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(C(F)(F)F)nc3)ccc2s1
InChIInChI=1S/C23H23F3N4O5S2/c1-35-8-9-37(33,34)20(21(32)28-12-19(31)29-15-4-5-15)22-30-16-10-13(2-6-17(16)36-22)14-3-7-18(27-11-14)23(24,25)26/h2-3,6-7,10-11,15,20H,4-5,8-9,12H2,1H3,(H,28,32)(H,29,31)
InChIKeySNLGKYZVXJEABB-UHFFFAOYSA-N
XLogP2.87
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 122681500) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(C(F)(F)F)nc3)ccc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is SNLGKYZVXJEABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5S2/c1-35-8-9-37(33,34)20(21(32)28-12-19(31)29-15-4-5-15)22-30-16-10-13(2-6-17(16)36-22)14-3-7-18(27-11-14)23(24,25)26/h2-3,6-7,10-11,15,20H,4-5,8-9,12H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 556.59 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122681500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).