trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C17H22N4OS — CID 99810914

IUPACtrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)Nc2nc(-c3cnn(C)c3)cs2)C1(C)C
InChIInChI=1S/C17H22N4OS/c1-10(2)6-12-14(17(12,3)4)15(22)20-16-19-13(9-23-16)11-7-18-21(5)8-11/h6-9,12,14H,1-5H3,(H,19,20,22)/t12-,14-/m1/s1
InChIKeyJSBXEHGJCMZYGF-TZMCWYRMSA-N
MW330.46 g/mol
LogP3.72
Rot. Bonds4

About trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 99810914) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID99810914
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Nametrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)Nc2nc(-c3cnn(C)c3)cs2)C1(C)C
InChIInChI=1S/C17H22N4OS/c1-10(2)6-12-14(17(12,3)4)15(22)20-16-19-13(9-23-16)11-7-18-21(5)8-11/h6-9,12,14H,1-5H3,(H,19,20,22)/t12-,14-/m1/s1
InChIKeyJSBXEHGJCMZYGF-TZMCWYRMSA-N
XLogP3.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 99810914) is trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@H](C(=O)Nc2nc(-c3cnn(C)c3)cs2)C1(C)C.
What is the InChIKey of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is JSBXEHGJCMZYGF-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-10(2)6-12-14(17(12,3)4)15(22)20-16-19-13(9-23-16)11-7-18-21(5)8-11/h6-9,12,14H,1-5H3,(H,19,20,22)/t12-,14-/m1/s1.
What are the key properties of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 99810914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).