trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C22H20N4O2S — CID 72545063

IUPACtrans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cnn(C)c4)cc3s2)cc1
InChIInChI=1S/C22H20N4O2S/c1-26-12-15(11-23-26)14-5-8-19-20(9-14)29-22(24-19)25-21(27)18-10-17(18)13-3-6-16(28-2)7-4-13/h3-9,11-12,17-18H,10H2,1-2H3,(H,24,25,27)/t17-,18+/m1/s1
InChIKeyJZGAYLCRVBPMQG-MSOLQXFVSA-N
MW404.50 g/mol
LogP4.45
Rot. Bonds5

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

trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 72545063) 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-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID72545063
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Nametrans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cnn(C)c4)cc3s2)cc1
InChIInChI=1S/C22H20N4O2S/c1-26-12-15(11-23-26)14-5-8-19-20(9-14)29-22(24-19)25-21(27)18-10-17(18)13-3-6-16(28-2)7-4-13/h3-9,11-12,17-18H,10H2,1-2H3,(H,24,25,27)/t17-,18+/m1/s1
InChIKeyJZGAYLCRVBPMQG-MSOLQXFVSA-N
XLogP4.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
N-(6-(2-(4-methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182281
N-(6-(2-(2-Methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182562
N-(6-(2-Phenoxypyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182565
N-(6-(2-(4-Methoxybenzyloxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182867
N-(6-(2-(3-Methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182868
[3-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-(4-phenyl-4,5,6,7-tetrahydro-benzothiazol-2-yl)-amine
CID 44193859
N-(6-(2-(3-Methoxybenzyloxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 51357946
N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 57584929
US10669246, Example 55
CID 138504738
3-(4-methoxyphenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 1068314
3-(4-isobutoxyphenyl)-1-phenyl-N-1,3-thiazol-2-yl-1H-pyrazole-4-carboxamide
CID 1287415

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 72545063) is trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cnn(C)c4)cc3s2)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is JZGAYLCRVBPMQG-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-26-12-15(11-23-26)14-5-8-19-20(9-14)29-22(24-19)25-21(27)18-10-17(18)13-3-6-16(28-2)7-4-13/h3-9,11-12,17-18H,10H2,1-2H3,(H,24,25,27)/t17-,18+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 72545063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).