trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C22H20N4O2S — CID 72544839

IUPACtrans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4C)cc3s2)cc1
InChIInChI=1S/C22H20N4O2S/c1-12-18(11-23-26-12)14-5-8-19-20(9-14)29-22(24-19)25-21(27)17-10-16(17)13-3-6-15(28-2)7-4-13/h3-9,11,16-17H,10H2,1-2H3,(H,23,26)(H,24,25,27)/t16-,17+/m1/s1
InChIKeyPKCIECLVWUJVCI-SJORKVTESA-N
MW404.50 g/mol
LogP4.75
Rot. Bonds5

About trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 72544839) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID72544839
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Nametrans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4C)cc3s2)cc1
InChIInChI=1S/C22H20N4O2S/c1-12-18(11-23-26-12)14-5-8-19-20(9-14)29-22(24-19)25-21(27)17-10-16(17)13-3-6-15(28-2)7-4-13/h3-9,11,16-17H,10H2,1-2H3,(H,23,26)(H,24,25,27)/t16-,17+/m1/s1
InChIKeyPKCIECLVWUJVCI-SJORKVTESA-N
XLogP4.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-2-[3-(diethylaminomethyl)-4-methoxyphenyl]-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72544389
trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 72544617
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72544618
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72544619
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72545063
2-(4-methoxyphenyl)-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 76320747
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 155558974
US11649255, Example 118
CID 164520290
US11649255, Example 98
CID 164520299
US11649255, Example 97
CID 164520409
US11649255, Example 96
CID 164718005
US11649255, Example 101
CID 164718032

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 72544839) is trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4C)cc3s2)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is PKCIECLVWUJVCI-SJORKVTESA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-12-18(11-23-26-12)14-5-8-19-20(9-14)29-22(24-19)25-21(27)17-10-16(17)13-3-6-15(28-2)7-4-13/h3-9,11,16-17H,10H2,1-2H3,(H,23,26)(H,24,25,27)/t16-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 72544839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).